Molecule SMILES: CN=COCC1CN1C
Rotational constants A, B, C (GHz): 4.86985, 0.64131, 0.59778
Dipole moment mu (Debye): 3.4456
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1917.8618
Zero-point vibrational energy (Hartree): 0.180156
Internal energy at 0 K (Hartree): -420.362075
Internal energy at 298.15 K (Hartree): -420.351656
Enthalpy at 298.15 K (Hartree): -420.350712
Free energy at 298.15 K (Hartree): -420.399212
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -1911.308327794
Atomization energy at 298.15 K (kcal/mol): -1923.433684201
Atomization enthalpy at 298.15 K (kcal/mol): -1935.288584229
Atomization free energy at 298.15 K (kcal/mol): -1771.37005574