Molecule SMILES: OC(C=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.72532, 1.19446, 1.1524
Dipole moment mu (Debye): 4.3244
Isotropic polarizability alpha (Bohr^3): 71.79
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1165.6771
Zero-point vibrational energy (Hartree): 0.157551
Internal energy at 0 K (Hartree): -460.149703
Internal energy at 298.15 K (Hartree): -460.140598
Enthalpy at 298.15 K (Hartree): -460.139654
Free energy at 298.15 K (Hartree): -460.183754
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1802.5848634361
Atomization energy at 298.15 K (kcal/mol): -1813.7576611811
Atomization enthalpy at 298.15 K (kcal/mol): -1824.426569199
Atomization free energy at 298.15 K (kcal/mol): -1674.1852268741