Molecule SMILES: CCN=C(C=O)N
Rotational constants A, B, C (GHz): 6.7371, 1.4175, 1.29984
Dipole moment mu (Debye): 2.7291
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 931.9014
Zero-point vibrational energy (Hartree): 0.124034
Internal energy at 0 K (Hartree): -341.85365
Internal energy at 298.15 K (Hartree): -341.845634
Enthalpy at 298.15 K (Hartree): -341.84469
Free energy at 298.15 K (Hartree): -341.886024
Heat capacity at 298.15 K (cal/mol K): 28.114
Atomization energy at 0 K (kcal/mol): -1400.648406193
Atomization energy at 298.15 K (kcal/mol): -1408.949095245
Atomization enthalpy at 298.15 K (kcal/mol): -1417.247274261
Atomization free energy at 298.15 K (kcal/mol): -1302.717469126