Molecule SMILES: O=C1C2CC(=O)CC1O2
Rotational constants A, B, C (GHz): 2.83274, 1.43202, 1.43174
Dipole moment mu (Debye): 1.5103
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 968.8781
Zero-point vibrational energy (Hartree): 0.112357
Internal energy at 0 K (Hartree): -457.780846
Internal energy at 298.15 K (Hartree): -457.77364
Enthalpy at 298.15 K (Hartree): -457.772696
Free energy at 298.15 K (Hartree): -457.813049
Heat capacity at 298.15 K (cal/mol K): 27.392
Atomization energy at 0 K (kcal/mol): -1571.8090160511
Atomization energy at 298.15 K (kcal/mol): -1580.619242411
Atomization enthalpy at 298.15 K (kcal/mol): -1588.916166409
Atomization free energy at 298.15 K (kcal/mol): -1468.991666401