Molecule SMILES: COC1CC(=O)CC1=O
Rotational constants A, B, C (GHz): 2.62596, 1.3262, 1.0374
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1170.5619
Zero-point vibrational energy (Hartree): 0.133557
Internal energy at 0 K (Hartree): -458.995908
Internal energy at 298.15 K (Hartree): -458.986972
Enthalpy at 298.15 K (Hartree): -458.986028
Free energy at 298.15 K (Hartree): -459.030712
Heat capacity at 298.15 K (cal/mol K): 31.84
Atomization energy at 0 K (kcal/mol): -1706.4197366951
Atomization energy at 298.15 K (kcal/mol): -1715.921477973
Atomization enthalpy at 298.15 K (kcal/mol): -1725.404393981
Atomization free energy at 298.15 K (kcal/mol): -1591.8635761821