Molecule SMILES: OC1CC(C1)C=O
Rotational constants A, B, C (GHz): 8.09937, 1.41001, 1.34165
Dipole moment mu (Debye): 2.352
Isotropic polarizability alpha (Bohr^3): 58.03
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 878.0989
Zero-point vibrational energy (Hartree): 0.123924
Internal energy at 0 K (Hartree): -345.646914
Internal energy at 298.15 K (Hartree): -345.639701
Enthalpy at 298.15 K (Hartree): -345.638757
Free energy at 298.15 K (Hartree): -345.67851
Heat capacity at 298.15 K (cal/mol K): 25.835
Atomization energy at 0 K (kcal/mol): -1431.794815408
Atomization energy at 298.15 K (kcal/mol): -1440.6000216961
Atomization enthalpy at 298.15 K (kcal/mol): -1448.898200712
Atomization free energy at 298.15 K (kcal/mol): -1333.735866505