Molecule SMILES: COC=NC(C=O)C#N
Rotational constants A, B, C (GHz): 3.05279, 0.86736, 0.72573
Dipole moment mu (Debye): 4.1555
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1518.1448
Zero-point vibrational energy (Hartree): 0.109023
Internal energy at 0 K (Hartree): -453.945245
Internal energy at 298.15 K (Hartree): -453.935261
Enthalpy at 298.15 K (Hartree): -453.934317
Free energy at 298.15 K (Hartree): -453.982179
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1514.095758303
Atomization energy at 298.15 K (kcal/mol): -1521.162137152
Atomization enthalpy at 298.15 K (kcal/mol): -1529.45906115
Atomization free energy at 298.15 K (kcal/mol): -1413.886963566