Molecule SMILES: O=CC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 3.00323, 1.18033, 0.9369
Dipole moment mu (Debye): 0.9214
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1228.7992
Zero-point vibrational energy (Hartree): 0.135431
Internal energy at 0 K (Hartree): -458.981092
Internal energy at 298.15 K (Hartree): -458.97244
Enthalpy at 298.15 K (Hartree): -458.971496
Free energy at 298.15 K (Hartree): -459.016161
Heat capacity at 298.15 K (cal/mol K): 30.106
Atomization energy at 0 K (kcal/mol): -1697.1225633511
Atomization energy at 298.15 K (kcal/mol): -1706.802517185
Atomization enthalpy at 298.15 K (kcal/mol): -1716.285433193
Atomization free energy at 298.15 K (kcal/mol): -1582.7326927231