Molecule SMILES: OCC1CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.62986, 1.09898, 0.86819
Dipole moment mu (Debye): 3.1183
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1340.6275
Zero-point vibrational energy (Hartree): 0.157771
Internal energy at 0 K (Hartree): -460.1565
Internal energy at 298.15 K (Hartree): -460.146999
Enthalpy at 298.15 K (Hartree): -460.146055
Free energy at 298.15 K (Hartree): -460.191333
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1806.8500421091
Atomization energy at 298.15 K (kcal/mol): -1817.7743462901
Atomization enthalpy at 298.15 K (kcal/mol): -1828.443254308
Atomization free energy at 298.15 K (kcal/mol): -1678.9411175851