Molecule SMILES: C1CC1OC(=O)C=O
Rotational constants A, B, C (GHz): 4.30741, 1.25545, 1.05171
Dipole moment mu (Debye): 1.8685
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1089.2304
Zero-point vibrational energy (Hartree): 0.104885
Internal energy at 0 K (Hartree): -419.685927
Internal energy at 298.15 K (Hartree): -419.677966
Enthalpy at 298.15 K (Hartree): -419.677022
Free energy at 298.15 K (Hartree): -419.71995
Heat capacity at 298.15 K (cal/mol K): 27.159
Atomization energy at 0 K (kcal/mol): -1416.094540228
Atomization energy at 298.15 K (kcal/mol): -1423.5418170401
Atomization enthalpy at 298.15 K (kcal/mol): -1431.2463725421
Atomization free energy at 298.15 K (kcal/mol): -1323.546375363