Molecule SMILES: CC(=O)CC1C(O)C1O
Rotational constants A, B, C (GHz): 3.00509, 0.85496, 0.8534
Dipole moment mu (Debye): 3.0162
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1470.0456
Zero-point vibrational energy (Hartree): 0.156012
Internal energy at 0 K (Hartree): -460.155299
Internal energy at 298.15 K (Hartree): -460.145237
Enthalpy at 298.15 K (Hartree): -460.144292
Free energy at 298.15 K (Hartree): -460.191791
Heat capacity at 298.15 K (cal/mol K): 35.968
Atomization energy at 0 K (kcal/mol): -1806.0964038001
Atomization energy at 298.15 K (kcal/mol): -1816.6686754321
Atomization enthalpy at 298.15 K (kcal/mol): -1827.3369559411
Atomization free energy at 298.15 K (kcal/mol): -1679.2285167071