Molecule SMILES: OCC1(CC=O)CO1
Rotational constants A, B, C (GHz): 3.53002, 1.34142, 1.1138
Dipole moment mu (Debye): 2.425
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1057.7545
Zero-point vibrational energy (Hartree): 0.127925
Internal energy at 0 K (Hartree): -420.85682
Internal energy at 298.15 K (Hartree): -420.848377
Enthalpy at 298.15 K (Hartree): -420.847432
Free energy at 298.15 K (Hartree): -420.890545
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1522.9888158511
Atomization energy at 298.15 K (kcal/mol): -1531.910738813
Atomization enthalpy at 298.15 K (kcal/mol): -1540.800658816
Atomization free energy at 298.15 K (kcal/mol): -1416.882691532