Molecule SMILES: CC1OC(=O)C1(C)C=O
Rotational constants A, B, C (GHz): 1.81253, 1.65586, 1.31198
Dipole moment mu (Debye): 3.7866
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1087.2012
Zero-point vibrational energy (Hartree): 0.133293
Internal energy at 0 K (Hartree): -459.005994
Internal energy at 298.15 K (Hartree): -458.996721
Enthalpy at 298.15 K (Hartree): -458.995777
Free energy at 298.15 K (Hartree): -459.04027
Heat capacity at 298.15 K (cal/mol K): 32.836
Atomization energy at 0 K (kcal/mol): -1712.7487924691
Atomization energy at 298.15 K (kcal/mol): -1722.039063214
Atomization enthalpy at 298.15 K (kcal/mol): -1731.521979222
Atomization free energy at 298.15 K (kcal/mol): -1597.861307204