Molecule SMILES: OC(CC=O)C1CC1O
Rotational constants A, B, C (GHz): 4.02055, 0.81685, 0.75575
Dipole moment mu (Debye): 2.4875
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1502.2043
Zero-point vibrational energy (Hartree): 0.156755
Internal energy at 0 K (Hartree): -460.145084
Internal energy at 298.15 K (Hartree): -460.135475
Enthalpy at 298.15 K (Hartree): -460.134531
Free energy at 298.15 K (Hartree): -460.180453
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -1799.6863993651
Atomization energy at 298.15 K (kcal/mol): -1810.542932574
Atomization enthalpy at 298.15 K (kcal/mol): -1821.211840592
Atomization free energy at 298.15 K (kcal/mol): -1672.113819665