Molecule SMILES: CC1C(OC1=O)C=O
Rotational constants A, B, C (GHz): 3.67377, 1.4849, 1.15156
Dipole moment mu (Debye): 2.1447
Isotropic polarizability alpha (Bohr^3): 59
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 991.7656
Zero-point vibrational energy (Hartree): 0.105195
Internal energy at 0 K (Hartree): -419.710748
Internal energy at 298.15 K (Hartree): -419.70291
Enthalpy at 298.15 K (Hartree): -419.701966
Free energy at 298.15 K (Hartree): -419.743648
Heat capacity at 298.15 K (cal/mol K): 27.001
Atomization energy at 0 K (kcal/mol): -1431.6699411171
Atomization energy at 298.15 K (kcal/mol): -1439.194401536
Atomization enthalpy at 298.15 K (kcal/mol): -1446.8989570381
Atomization free energy at 298.15 K (kcal/mol): -1338.417083645