Molecule SMILES: CC1(O)CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.31379, 1.31651, 1.0416
Dipole moment mu (Debye): 4.1349
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1211.1099
Zero-point vibrational energy (Hartree): 0.156476
Internal energy at 0 K (Hartree): -460.166416
Internal energy at 298.15 K (Hartree): -460.156885
Enthalpy at 298.15 K (Hartree): -460.155941
Free energy at 298.15 K (Hartree): -460.200567
Heat capacity at 298.15 K (cal/mol K): 35.841
Atomization energy at 0 K (kcal/mol): -1813.0724213531
Atomization energy at 298.15 K (kcal/mol): -1823.977900264
Atomization enthalpy at 298.15 K (kcal/mol): -1834.646808282
Atomization free energy at 298.15 K (kcal/mol): -1684.7355356911