Molecule SMILES: CC(OC=O)C1CC1O
Rotational constants A, B, C (GHz): 2.17577, 1.23262, 0.8724
Dipole moment mu (Debye): 5.6371
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1341.3497
Zero-point vibrational energy (Hartree): 0.15674
Internal energy at 0 K (Hartree): -460.168526
Internal energy at 298.15 K (Hartree): -460.158705
Enthalpy at 298.15 K (Hartree): -460.157761
Free energy at 298.15 K (Hartree): -460.203793
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -1814.3964653431
Atomization energy at 298.15 K (kcal/mol): -1825.119966644
Atomization enthalpy at 298.15 K (kcal/mol): -1835.788874662
Atomization free energy at 298.15 K (kcal/mol): -1686.7598797251