Molecule SMILES: CC1(C=O)C(O)C1CO
Rotational constants A, B, C (GHz): 3.0992, 1.00487, 0.9554
Dipole moment mu (Debye): 4.1105
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1300.1294
Zero-point vibrational energy (Hartree): 0.157076
Internal energy at 0 K (Hartree): -460.15155
Internal energy at 298.15 K (Hartree): -460.141803
Enthalpy at 298.15 K (Hartree): -460.140859
Free energy at 298.15 K (Hartree): -460.186135
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1803.7438725591
Atomization energy at 298.15 K (kcal/mol): -1814.5138095261
Atomization enthalpy at 298.15 K (kcal/mol): -1825.182717544
Atomization free energy at 298.15 K (kcal/mol): -1675.679325803