Molecule SMILES: O=CC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.22697, 1.32255, 0.916
Dipole moment mu (Debye): 0.6423
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1255.6964
Zero-point vibrational energy (Hartree): 0.133301
Internal energy at 0 K (Hartree): -458.911192
Internal energy at 298.15 K (Hartree): -458.902182
Enthalpy at 298.15 K (Hartree): -458.901238
Free energy at 298.15 K (Hartree): -458.946667
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1653.2596842511
Atomization energy at 298.15 K (kcal/mol): -1662.7149898631
Atomization enthalpy at 298.15 K (kcal/mol): -1672.197905871
Atomization free energy at 298.15 K (kcal/mol): -1539.124582277