Molecule SMILES: CC1(OC1CCO)C=O
Rotational constants A, B, C (GHz): 4.50348, 0.70059, 0.67034
Dipole moment mu (Debye): 2.8392
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1680.3609
Zero-point vibrational energy (Hartree): 0.155239
Internal energy at 0 K (Hartree): -460.150666
Internal energy at 298.15 K (Hartree): -460.140211
Enthalpy at 298.15 K (Hartree): -460.139266
Free energy at 298.15 K (Hartree): -460.187349
Heat capacity at 298.15 K (cal/mol K): 36
Atomization energy at 0 K (kcal/mol): -1803.1891546031
Atomization energy at 298.15 K (kcal/mol): -1813.5148151981
Atomization enthalpy at 298.15 K (kcal/mol): -1824.183095707
Atomization free energy at 298.15 K (kcal/mol): -1676.441121729