Molecule SMILES: CC1CCC2=CNC=C12
Rotational constants A, B, C (GHz): 2.85248, 1.55937, 1.05771
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1155.0387
Zero-point vibrational energy (Hartree): 0.174328
Internal energy at 0 K (Hartree): -366.064646
Internal energy at 298.15 K (Hartree): -366.056785
Enthalpy at 298.15 K (Hartree): -366.055841
Free energy at 298.15 K (Hartree): -366.096706
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -2010.291597454
Atomization energy at 298.15 K (kcal/mol): -2023.1348241571
Atomization enthalpy at 298.15 K (kcal/mol): -2034.39672818
Atomization free energy at 298.15 K (kcal/mol): -1874.4170736841