Molecule SMILES: C1CC1OC(C=O)C=O
Rotational constants A, B, C (GHz): 3.04811, 0.99547, 0.78859
Dipole moment mu (Debye): 4.0423
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1408.5359
Zero-point vibrational energy (Hartree): 0.131258
Internal energy at 0 K (Hartree): -458.939672
Internal energy at 298.15 K (Hartree): -458.930056
Enthalpy at 298.15 K (Hartree): -458.929112
Free energy at 298.15 K (Hartree): -458.976291
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1671.1311405711
Atomization energy at 298.15 K (kcal/mol): -1680.206175729
Atomization enthalpy at 298.15 K (kcal/mol): -1689.689091737
Atomization free energy at 298.15 K (kcal/mol): -1557.713908893