Molecule SMILES: CC1CC2=CNC=C2C1
Rotational constants A, B, C (GHz): 4.44909, 1.164, 0.95365
Dipole moment mu (Debye): 1.497
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1252.8567
Zero-point vibrational energy (Hartree): 0.174204
Internal energy at 0 K (Hartree): -366.064894
Internal energy at 298.15 K (Hartree): -366.057055
Enthalpy at 298.15 K (Hartree): -366.05611
Free energy at 298.15 K (Hartree): -366.096958
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -2010.447219686
Atomization energy at 298.15 K (kcal/mol): -2023.3042515871
Atomization enthalpy at 298.15 K (kcal/mol): -2034.565528101
Atomization free energy at 298.15 K (kcal/mol): -1874.575205952