Molecule SMILES: OC1C=CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.96323, 1.47643, 1.11104
Dipole moment mu (Debye): 3.5218
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1091.3013
Zero-point vibrational energy (Hartree): 0.135539
Internal energy at 0 K (Hartree): -421.836355
Internal energy at 298.15 K (Hartree): -421.828144
Enthalpy at 298.15 K (Hartree): -421.8272
Free energy at 298.15 K (Hartree): -421.869412
Heat capacity at 298.15 K (cal/mol K): 31.174
Atomization energy at 0 K (kcal/mol): -1742.9746459811
Atomization energy at 298.15 K (kcal/mol): -1752.9319587931
Atomization enthalpy at 298.15 K (kcal/mol): -1762.414874801
Atomization free energy at 298.15 K (kcal/mol): -1627.5782509171