Molecule SMILES: OCCC(=O)CC1CO1
Rotational constants A, B, C (GHz): 5.07425, 0.61697, 0.59383
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1872.4831
Zero-point vibrational energy (Hartree): 0.156062
Internal energy at 0 K (Hartree): -460.148718
Internal energy at 298.15 K (Hartree): -460.138543
Enthalpy at 298.15 K (Hartree): -460.137598
Free energy at 298.15 K (Hartree): -460.186123
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1801.9667670711
Atomization energy at 298.15 K (kcal/mol): -1812.468130186
Atomization enthalpy at 298.15 K (kcal/mol): -1823.136410695
Atomization free energy at 298.15 K (kcal/mol): -1675.671795695