Molecule SMILES: CCN=C1OCC1OC
Rotational constants A, B, C (GHz): 2.41873, 1.08284, 0.80646
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1482.2914
Zero-point vibrational energy (Hartree): 0.169293
Internal energy at 0 K (Hartree): -440.266464
Internal energy at 298.15 K (Hartree): -440.25649
Enthalpy at 298.15 K (Hartree): -440.255546
Free energy at 298.15 K (Hartree): -440.302665
Heat capacity at 298.15 K (cal/mol K): 34.659
Atomization energy at 0 K (kcal/mol): -1863.58250329
Atomization energy at 298.15 K (kcal/mol): -1875.098548458
Atomization enthalpy at 298.15 K (kcal/mol): -1886.360452481
Atomization free energy at 298.15 K (kcal/mol): -1729.794446945