Molecule SMILES: CC1C(=O)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.41782, 1.5297, 0.99481
Dipole moment mu (Debye): 1.3942
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1154.54
Zero-point vibrational energy (Hartree): 0.133851
Internal energy at 0 K (Hartree): -459.012808
Internal energy at 298.15 K (Hartree): -459.003923
Enthalpy at 298.15 K (Hartree): -459.002979
Free energy at 298.15 K (Hartree): -459.04678
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1717.0246387951
Atomization energy at 298.15 K (kcal/mol): -1726.5583830321
Atomization enthalpy at 298.15 K (kcal/mol): -1736.04129904
Atomization free energy at 298.15 K (kcal/mol): -1601.9463907941