Molecule SMILES: COC1C(CC1=O)C=O
Rotational constants A, B, C (GHz): 2.50674, 1.20451, 0.88938
Dipole moment mu (Debye): 1.8346
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1289.9475
Zero-point vibrational energy (Hartree): 0.132533
Internal energy at 0 K (Hartree): -458.962077
Internal energy at 298.15 K (Hartree): -458.952723
Enthalpy at 298.15 K (Hartree): -458.951779
Free energy at 298.15 K (Hartree): -458.99724
Heat capacity at 298.15 K (cal/mol K): 32.332
Atomization energy at 0 K (kcal/mol): -1685.1904797161
Atomization energy at 298.15 K (kcal/mol): -1694.4299222321
Atomization enthalpy at 298.15 K (kcal/mol): -1703.91283824
Atomization free energy at 298.15 K (kcal/mol): -1570.859594934