Molecule SMILES: OCC1=CCOC1C=O
Rotational constants A, B, C (GHz): 2.51775, 1.26519, 0.95324
Dipole moment mu (Debye): 3.9327
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1230.0294
Zero-point vibrational energy (Hartree): 0.133822
Internal energy at 0 K (Hartree): -458.956993
Internal energy at 298.15 K (Hartree): -458.947913
Enthalpy at 298.15 K (Hartree): -458.946969
Free energy at 298.15 K (Hartree): -458.991775
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1682.0002239601
Atomization energy at 298.15 K (kcal/mol): -1691.4116039421
Atomization enthalpy at 298.15 K (kcal/mol): -1700.8945199501
Atomization free energy at 298.15 K (kcal/mol): -1567.430258249