Molecule SMILES: N=COC1=CN=CO1
Rotational constants A, B, C (GHz): 7.99309, 1.25911, 1.11803
Dipole moment mu (Debye): 2.665
Isotropic polarizability alpha (Bohr^3): 59.08
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 982.6319
Zero-point vibrational energy (Hartree): 0.084608
Internal energy at 0 K (Hartree): -414.672367
Internal energy at 298.15 K (Hartree): -414.665657
Enthalpy at 298.15 K (Hartree): -414.664713
Free energy at 298.15 K (Hartree): -414.704451
Heat capacity at 298.15 K (cal/mol K): 23.172
Atomization energy at 0 K (kcal/mol): -1247.053028263
Atomization energy at 298.15 K (kcal/mol): -1253.507585837
Atomization enthalpy at 298.15 K (kcal/mol): -1260.026149329
Atomization free energy at 298.15 K (kcal/mol): -1166.298895053