Molecule SMILES: OCC1CC(O)C(=O)C1
Rotational constants A, B, C (GHz): 3.39681, 0.97982, 0.80075
Dipole moment mu (Debye): 3.304
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1398.5191
Zero-point vibrational energy (Hartree): 0.158509
Internal energy at 0 K (Hartree): -460.187578
Internal energy at 298.15 K (Hartree): -460.178459
Enthalpy at 298.15 K (Hartree): -460.177515
Free energy at 298.15 K (Hartree): -460.221781
Heat capacity at 298.15 K (cal/mol K): 33.884
Atomization energy at 0 K (kcal/mol): -1826.3517668111
Atomization energy at 298.15 K (kcal/mol): -1837.51577943
Atomization enthalpy at 298.15 K (kcal/mol): -1848.1846874481
Atomization free energy at 298.15 K (kcal/mol): -1698.047511617