Molecule SMILES: CC1CC(=O)O1
Rotational constants A, B, C (GHz): 9.32445, 2.68104, 2.36185
Dipole moment mu (Debye): 4.16
Isotropic polarizability alpha (Bohr^3): 46.42
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 549.3072
Zero-point vibrational energy (Hartree): 0.096346
Internal energy at 0 K (Hartree): -306.403144
Internal energy at 298.15 K (Hartree): -306.397481
Enthalpy at 298.15 K (Hartree): -306.396537
Free energy at 298.15 K (Hartree): -306.432231
Heat capacity at 298.15 K (cal/mol K): 20.176
Atomization energy at 0 K (kcal/mol): -1183.01761734
Atomization energy at 298.15 K (kcal/mol): -1190.1291768371
Atomization enthalpy at 298.15 K (kcal/mol): -1196.648995347
Atomization free energy at 298.15 K (kcal/mol): -1105.882328533