Molecule SMILES: CC12COCC1(O2)C=O
Rotational constants A, B, C (GHz): 2.39596, 1.63019, 1.17304
Dipole moment mu (Debye): 2.736
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1068.4955
Zero-point vibrational energy (Hartree): 0.134118
Internal energy at 0 K (Hartree): -458.959719
Internal energy at 298.15 K (Hartree): -458.951296
Enthalpy at 298.15 K (Hartree): -458.950352
Free energy at 298.15 K (Hartree): -458.99274
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1683.7108134941
Atomization energy at 298.15 K (kcal/mol): -1693.534466889
Atomization enthalpy at 298.15 K (kcal/mol): -1703.017382897
Atomization free energy at 298.15 K (kcal/mol): -1568.0358044341