Molecule SMILES: CC(O)C1C(O)C1CO
Rotational constants A, B, C (GHz): 2.52753, 1.1242, 0.94285
Dipole moment mu (Debye): 3.1637
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1335.2357
Zero-point vibrational energy (Hartree): 0.181085
Internal energy at 0 K (Hartree): -461.33451
Internal energy at 298.15 K (Hartree): -461.32435
Enthalpy at 298.15 K (Hartree): -461.323406
Free energy at 298.15 K (Hartree): -461.369618
Heat capacity at 298.15 K (cal/mol K): 37.892
Atomization energy at 0 K (kcal/mol): -1918.2102992851
Atomization energy at 298.15 K (kcal/mol): -1930.498180523
Atomization enthalpy at 298.15 K (kcal/mol): -1942.353080551
Atomization free energy at 298.15 K (kcal/mol): -1777.102977964