Molecule SMILES: CC1(COCC1O)C=O
Rotational constants A, B, C (GHz): 2.10466, 1.56085, 1.1963
Dipole moment mu (Debye): 3.2975
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1112.5179
Zero-point vibrational energy (Hartree): 0.157703
Internal energy at 0 K (Hartree): -460.167868
Internal energy at 298.15 K (Hartree): -460.158527
Enthalpy at 298.15 K (Hartree): -460.157583
Free energy at 298.15 K (Hartree): -460.202795
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1813.9835644211
Atomization energy at 298.15 K (kcal/mol): -1825.008270042
Atomization enthalpy at 298.15 K (kcal/mol): -1835.67717806
Atomization free energy at 298.15 K (kcal/mol): -1686.133625743