Molecule SMILES: CN=COCC1NC1C
Rotational constants A, B, C (GHz): 3.76397, 0.71232, 0.66517
Dipole moment mu (Debye): 3.4453
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1785.0846
Zero-point vibrational energy (Hartree): 0.18092
Internal energy at 0 K (Hartree): -420.375403
Internal energy at 298.15 K (Hartree): -420.365038
Enthalpy at 298.15 K (Hartree): -420.364093
Free energy at 298.15 K (Hartree): -420.412154
Heat capacity at 298.15 K (cal/mol K): 36.357
Atomization energy at 0 K (kcal/mol): -1919.671767746
Atomization energy at 298.15 K (kcal/mol): -1931.831009639
Atomization enthalpy at 298.15 K (kcal/mol): -1943.685282158
Atomization free energy at 298.15 K (kcal/mol): -1779.491277218