Molecule SMILES: CC1NC1C1CC2CN12
Rotational constants A, B, C (GHz): 3.75775, 1.05785, 0.92353
Dipole moment mu (Debye): 2.7491
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1331.7594
Zero-point vibrational energy (Hartree): 0.183631
Internal energy at 0 K (Hartree): -383.193525
Internal energy at 298.15 K (Hartree): -383.184962
Enthalpy at 298.15 K (Hartree): -383.184018
Free energy at 298.15 K (Hartree): -383.227256
Heat capacity at 298.15 K (cal/mol K): 32.93
Atomization energy at 0 K (kcal/mol): -1942.2175386071
Atomization energy at 298.15 K (kcal/mol): -1955.508179227
Atomization enthalpy at 298.15 K (kcal/mol): -1967.363079255
Atomization free energy at 298.15 K (kcal/mol): -1800.397994571