Molecule SMILES: CCN=C(N)N(C)C=O
Rotational constants A, B, C (GHz): 3.80397, 0.83187, 0.70048
Dipole moment mu (Debye): 3.8716
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1619.3813
Zero-point vibrational energy (Hartree): 0.169746
Internal energy at 0 K (Hartree): -436.501501
Internal energy at 298.15 K (Hartree): -436.490943
Enthalpy at 298.15 K (Hartree): -436.489999
Free energy at 298.15 K (Hartree): -436.537712
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -1850.195226284
Atomization energy at 298.15 K (kcal/mol): -1861.344178687
Atomization enthalpy at 298.15 K (kcal/mol): -1872.60608271
Atomization free energy at 298.15 K (kcal/mol): -1716.053254863