Molecule SMILES: N=COC1=CC=NC=C1
Rotational constants A, B, C (GHz): 5.332, 0.97756, 0.83692
Dipole moment mu (Debye): 2.1133
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1299.137
Zero-point vibrational energy (Hartree): 0.114863
Internal energy at 0 K (Hartree): -416.859602
Internal energy at 298.15 K (Hartree): -416.852265
Enthalpy at 298.15 K (Hartree): -416.851321
Free energy at 298.15 K (Hartree): -416.892097
Heat capacity at 298.15 K (cal/mol K): 27.112
Atomization energy at 0 K (kcal/mol): -1597.029857779
Atomization energy at 298.15 K (kcal/mol): -1605.75788046
Atomization enthalpy at 298.15 K (kcal/mol): -1614.054804458
Atomization free energy at 298.15 K (kcal/mol): -1494.291574263