Molecule SMILES: OCC1(CC=CC1)C=O
Rotational constants A, B, C (GHz): 2.69375, 1.31657, 1.15296
Dipole moment mu (Debye): 2.8777
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1137.2792
Zero-point vibrational energy (Hartree): 0.159119
Internal energy at 0 K (Hartree): -423.045958
Internal energy at 298.15 K (Hartree): -423.037372
Enthalpy at 298.15 K (Hartree): -423.036428
Free energy at 298.15 K (Hartree): -423.079254
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1874.1597949941
Atomization energy at 298.15 K (kcal/mol): -1885.658897419
Atomization enthalpy at 298.15 K (kcal/mol): -1896.327805437
Atomization free energy at 298.15 K (kcal/mol): -1745.5424128091