Molecule SMILES: OC1C2CC2C=C1C=O
Rotational constants A, B, C (GHz): 3.23284, 1.43089, 1.10448
Dipole moment mu (Debye): 3.6076
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1081.0494
Zero-point vibrational energy (Hartree): 0.136752
Internal energy at 0 K (Hartree): -421.834863
Internal energy at 298.15 K (Hartree): -421.82722
Enthalpy at 298.15 K (Hartree): -421.826276
Free energy at 298.15 K (Hartree): -421.866951
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1742.0384025531
Atomization energy at 298.15 K (kcal/mol): -1752.352140477
Atomization enthalpy at 298.15 K (kcal/mol): -1761.835056485
Atomization free energy at 298.15 K (kcal/mol): -1626.0339512681