Molecule SMILES: CC1(O)CC(=O)CC1O
Rotational constants A, B, C (GHz): 2.43487, 1.38809, 1.10481
Dipole moment mu (Debye): 3.0603
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1146.4008
Zero-point vibrational energy (Hartree): 0.157037
Internal energy at 0 K (Hartree): -460.194935
Internal energy at 298.15 K (Hartree): -460.185687
Enthalpy at 298.15 K (Hartree): -460.184742
Free energy at 298.15 K (Hartree): -460.228519
Heat capacity at 298.15 K (cal/mol K): 35.586
Atomization energy at 0 K (kcal/mol): -1830.9683505241
Atomization energy at 298.15 K (kcal/mol): -1842.051414482
Atomization enthalpy at 298.15 K (kcal/mol): -1852.719694991
Atomization free energy at 298.15 K (kcal/mol): -1702.2756672591