Molecule SMILES: CC1C2NC2(C)C2CN12
Rotational constants A, B, C (GHz): 2.64832, 1.60487, 1.29912
Dipole moment mu (Debye): 1.3468
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1081.7744
Zero-point vibrational energy (Hartree): 0.183938
Internal energy at 0 K (Hartree): -383.235372
Internal energy at 298.15 K (Hartree): -383.227104
Enthalpy at 298.15 K (Hartree): -383.22616
Free energy at 298.15 K (Hartree): -383.26759
Heat capacity at 298.15 K (cal/mol K): 33.15
Atomization energy at 0 K (kcal/mol): -1968.47690773
Atomization energy at 298.15 K (kcal/mol): -1981.9526635051
Atomization enthalpy at 298.15 K (kcal/mol): -1993.807563533
Atomization free energy at 298.15 K (kcal/mol): -1825.707942577