Molecule SMILES: OC1CC(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.29994, 1.06015, 0.8748
Dipole moment mu (Debye): 0.8251
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1279.3439
Zero-point vibrational energy (Hartree): 0.134264
Internal energy at 0 K (Hartree): -458.997486
Internal energy at 298.15 K (Hartree): -458.988728
Enthalpy at 298.15 K (Hartree): -458.987784
Free energy at 298.15 K (Hartree): -459.032191
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1707.4099458971
Atomization energy at 298.15 K (kcal/mol): -1717.0233837771
Atomization enthalpy at 298.15 K (kcal/mol): -1726.506299785
Atomization free energy at 298.15 K (kcal/mol): -1592.7916619931