Molecule SMILES: C1CC1(CO)C=O
Rotational constants A, B, C (GHz): 3.50837, 2.55708, 1.76821
Dipole moment mu (Debye): 3.1603
Isotropic polarizability alpha (Bohr^3): 58.28
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 733.868
Zero-point vibrational energy (Hartree): 0.124281
Internal energy at 0 K (Hartree): -345.651111
Internal energy at 298.15 K (Hartree): -345.643927
Enthalpy at 298.15 K (Hartree): -345.642983
Free energy at 298.15 K (Hartree): -345.682205
Heat capacity at 298.15 K (cal/mol K): 26.217
Atomization energy at 0 K (kcal/mol): -1434.4284706811
Atomization energy at 298.15 K (kcal/mol): -1443.2518747301
Atomization enthalpy at 298.15 K (kcal/mol): -1451.550053746
Atomization free energy at 298.15 K (kcal/mol): -1336.05451226