Molecule SMILES: N=C1OC=CN=C1
Rotational constants A, B, C (GHz): 5.76839, 2.94566, 1.94992
Dipole moment mu (Debye): 2.6467
Isotropic polarizability alpha (Bohr^3): 57
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 600.6297
Zero-point vibrational energy (Hartree): 0.080481
Internal energy at 0 K (Hartree): -339.450073
Internal energy at 298.15 K (Hartree): -339.444769
Enthalpy at 298.15 K (Hartree): -339.443825
Free energy at 298.15 K (Hartree): -339.47919
Heat capacity at 298.15 K (cal/mol K): 19.72
Atomization energy at 0 K (kcal/mol): -1148.085446328
Atomization energy at 298.15 K (kcal/mol): -1154.533728812
Atomization enthalpy at 298.15 K (kcal/mol): -1160.459923808
Atomization free energy at 298.15 K (kcal/mol): -1074.852635992