Molecule SMILES: N=COC1=CNC=C1
Rotational constants A, B, C (GHz): 7.4518, 1.19652, 1.05809
Dipole moment mu (Debye): 4.9613
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1055.7819
Zero-point vibrational energy (Hartree): 0.108644
Internal energy at 0 K (Hartree): -378.744367
Internal energy at 298.15 K (Hartree): -378.737269
Enthalpy at 298.15 K (Hartree): -378.736325
Free energy at 298.15 K (Hartree): -378.776342
Heat capacity at 298.15 K (cal/mol K): 25.96
Atomization energy at 0 K (kcal/mol): -1428.566909112
Atomization energy at 298.15 K (kcal/mol): -1436.555726191
Atomization enthalpy at 298.15 K (kcal/mol): -1444.260281693
Atomization free energy at 298.15 K (kcal/mol): -1334.629439321