Molecule SMILES: OCC1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 2.99013, 1.14015, 0.99475
Dipole moment mu (Debye): 1.4585
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1212.2853
Zero-point vibrational energy (Hartree): 0.13458
Internal energy at 0 K (Hartree): -458.931947
Internal energy at 298.15 K (Hartree): -458.923108
Enthalpy at 298.15 K (Hartree): -458.922164
Free energy at 298.15 K (Hartree): -458.966024
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1666.2836335461
Atomization energy at 298.15 K (kcal/mol): -1675.8462431971
Atomization enthalpy at 298.15 K (kcal/mol): -1685.3291592051
Atomization free energy at 298.15 K (kcal/mol): -1551.27127399