Molecule SMILES: N=C1NC(=O)CC=C1
Rotational constants A, B, C (GHz): 3.57743, 1.99085, 1.28898
Dipole moment mu (Debye): 1.4401
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 882.1445
Zero-point vibrational energy (Hartree): 0.109711
Internal energy at 0 K (Hartree): -378.785747
Internal energy at 298.15 K (Hartree): -378.779105
Enthalpy at 298.15 K (Hartree): -378.778161
Free energy at 298.15 K (Hartree): -378.816871
Heat capacity at 298.15 K (cal/mol K): 25.1
Atomization energy at 0 K (kcal/mol): -1454.533231532
Atomization energy at 298.15 K (kcal/mol): -1462.808192715
Atomization enthalpy at 298.15 K (kcal/mol): -1470.512748217
Atomization free energy at 298.15 K (kcal/mol): -1360.061751582