Molecule SMILES: CCN=C(C(=O)C)N
Rotational constants A, B, C (GHz): 3.82558, 1.23593, 1.02094
Dipole moment mu (Debye): 1.974
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1187.9419
Zero-point vibrational energy (Hartree): 0.151767
Internal energy at 0 K (Hartree): -381.154995
Internal energy at 298.15 K (Hartree): -381.145367
Enthalpy at 298.15 K (Hartree): -381.144423
Free energy at 298.15 K (Hartree): -381.189853
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1685.554434936
Atomization energy at 298.15 K (kcal/mol): -1695.509865221
Atomization enthalpy at 298.15 K (kcal/mol): -1705.586404743
Atomization free energy at 298.15 K (kcal/mol): -1566.684150048