Molecule SMILES: CN1C2CC2C=CC1=O
Rotational constants A, B, C (GHz): 2.58906, 1.80066, 1.16308
Dipole moment mu (Debye): 4.07
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1055.5965
Zero-point vibrational energy (Hartree): 0.149443
Internal energy at 0 K (Hartree): -401.981082
Internal energy at 298.15 K (Hartree): -401.973161
Enthalpy at 298.15 K (Hartree): -401.972217
Free energy at 298.15 K (Hartree): -402.013567
Heat capacity at 298.15 K (cal/mol K): 30.337
Atomization energy at 0 K (kcal/mol): -1821.5212025291
Atomization energy at 298.15 K (kcal/mol): -1832.5490456951
Atomization enthalpy at 298.15 K (kcal/mol): -1842.624957708
Atomization free energy at 298.15 K (kcal/mol): -1699.0283081841