Molecule SMILES: CC1CC2C3NC3C2=C1
Rotational constants A, B, C (GHz): 3.91772, 1.227, 1.13722
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1160.8088
Zero-point vibrational energy (Hartree): 0.172559
Internal energy at 0 K (Hartree): -365.950537
Internal energy at 298.15 K (Hartree): -365.942921
Enthalpy at 298.15 K (Hartree): -365.941976
Free energy at 298.15 K (Hartree): -365.982399
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1938.687172973
Atomization energy at 298.15 K (kcal/mol): -1951.6841393811
Atomization enthalpy at 298.15 K (kcal/mol): -1962.945415895
Atomization free energy at 298.15 K (kcal/mol): -1802.6884024211