Molecule SMILES: OCC1(O)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.47142, 1.24586, 1.14662
Dipole moment mu (Debye): 2.6071
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1138.7869
Zero-point vibrational energy (Hartree): 0.132774
Internal energy at 0 K (Hartree): -496.090406
Internal energy at 298.15 K (Hartree): -496.080964
Enthalpy at 298.15 K (Hartree): -496.08002
Free energy at 298.15 K (Hartree): -496.124504
Heat capacity at 298.15 K (cal/mol K): 34.773
Atomization energy at 0 K (kcal/mol): -1629.0422294141
Atomization energy at 298.15 K (kcal/mol): -1638.225823629
Atomization enthalpy at 298.15 K (kcal/mol): -1647.708739637
Atomization free energy at 298.15 K (kcal/mol): -1513.7870238751