Molecule SMILES: OCC1CCN=CO1
Rotational constants A, B, C (GHz): 4.53949, 1.45955, 1.1651
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1006.8511
Zero-point vibrational energy (Hartree): 0.144055
Internal energy at 0 K (Hartree): -401.010248
Internal energy at 298.15 K (Hartree): -401.002764
Enthalpy at 298.15 K (Hartree): -401.001819
Free energy at 298.15 K (Hartree): -401.042214
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1606.9953282081
Atomization energy at 298.15 K (kcal/mol): -1617.4075850451
Atomization enthalpy at 298.15 K (kcal/mol): -1626.890501053
Atomization free energy at 298.15 K (kcal/mol): -1493.047851425