Molecule SMILES: CC12OC(OC1=O)C=C2
Rotational constants A, B, C (GHz): 2.47855, 2.12117, 1.59016
Dipole moment mu (Debye): 3.5272
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 871.951
Zero-point vibrational energy (Hartree): 0.112848
Internal energy at 0 K (Hartree): -457.79069
Internal energy at 298.15 K (Hartree): -457.783704
Enthalpy at 298.15 K (Hartree): -457.78276
Free energy at 298.15 K (Hartree): -457.821856
Heat capacity at 298.15 K (cal/mol K): 27.545
Atomization energy at 0 K (kcal/mol): -1577.9862146471
Atomization energy at 298.15 K (kcal/mol): -1586.934492987
Atomization enthalpy at 298.15 K (kcal/mol): -1595.2314169851
Atomization free energy at 298.15 K (kcal/mol): -1474.5181381641