Molecule SMILES: CCN=C1CC(O)CO1
Rotational constants A, B, C (GHz): 4.00907, 0.8504, 0.80051
Dipole moment mu (Debye): 3.8394
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1529.6418
Zero-point vibrational energy (Hartree): 0.170259
Internal energy at 0 K (Hartree): -440.303172
Internal energy at 298.15 K (Hartree): -440.293696
Enthalpy at 298.15 K (Hartree): -440.292752
Free energy at 298.15 K (Hartree): -440.339188
Heat capacity at 298.15 K (cal/mol K): 34.298
Atomization energy at 0 K (kcal/mol): -1886.6171036621
Atomization energy at 298.15 K (kcal/mol): -1898.4456483121
Atomization enthalpy at 298.15 K (kcal/mol): -1909.707552335
Atomization free energy at 298.15 K (kcal/mol): -1752.712958152