Molecule SMILES: OCC1OCC=C1
Rotational constants A, B, C (GHz): 5.93808, 2.00867, 1.64001
Dipole moment mu (Debye): 2.7074
Isotropic polarizability alpha (Bohr^3): 58.53
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 753.5015
Zero-point vibrational energy (Hartree): 0.125771
Internal energy at 0 K (Hartree): -345.649146
Internal energy at 298.15 K (Hartree): -345.64248
Enthalpy at 298.15 K (Hartree): -345.641536
Free energy at 298.15 K (Hartree): -345.680008
Heat capacity at 298.15 K (cal/mol K): 24.325
Atomization energy at 0 K (kcal/mol): -1433.195415496
Atomization energy at 298.15 K (kcal/mol): -1442.343869207
Atomization enthalpy at 298.15 K (kcal/mol): -1450.642048223
Atomization free energy at 298.15 K (kcal/mol): -1334.675874987