Molecule SMILES: CC1(C)C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.06638, 1.83248, 1.41852
Dipole moment mu (Debye): 1.4494
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1055.6827
Zero-point vibrational energy (Hartree): 0.182286
Internal energy at 0 K (Hartree): -383.198566
Internal energy at 298.15 K (Hartree): -383.189853
Enthalpy at 298.15 K (Hartree): -383.188909
Free energy at 298.15 K (Hartree): -383.231105
Heat capacity at 298.15 K (cal/mol K): 34.781
Atomization energy at 0 K (kcal/mol): -1945.3808114761
Atomization energy at 298.15 K (kcal/mol): -1958.5773257461
Atomization enthalpy at 298.15 K (kcal/mol): -1970.432225774
Atomization free energy at 298.15 K (kcal/mol): -1802.8132767121