Molecule SMILES: CCN=COCC1CN1
Rotational constants A, B, C (GHz): 5.42704, 0.60958, 0.57891
Dipole moment mu (Debye): 3.161
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1977.4137
Zero-point vibrational energy (Hartree): 0.18161
Internal energy at 0 K (Hartree): -420.369941
Internal energy at 298.15 K (Hartree): -420.359796
Enthalpy at 298.15 K (Hartree): -420.358852
Free energy at 298.15 K (Hartree): -420.407081
Heat capacity at 298.15 K (cal/mol K): 35.524
Atomization energy at 0 K (kcal/mol): -1916.244313588
Atomization energy at 298.15 K (kcal/mol): -1928.541607461
Atomization enthalpy at 298.15 K (kcal/mol): -1940.396507489
Atomization free energy at 298.15 K (kcal/mol): -1776.307924061