Molecule SMILES: C1c2c(non2)N=CO1
Rotational constants A, B, C (GHz): 3.90412, 1.67737, 1.18198
Dipole moment mu (Debye): 4.3929
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 919.5389
Zero-point vibrational energy (Hartree): 0.080056
Internal energy at 0 K (Hartree): -468.76638
Internal energy at 298.15 K (Hartree): -468.760228
Enthalpy at 298.15 K (Hartree): -468.759284
Free energy at 298.15 K (Hartree): -468.797608
Heat capacity at 298.15 K (cal/mol K): 22.741
Atomization energy at 0 K (kcal/mol): -1253.594809588
Atomization energy at 298.15 K (kcal/mol): -1260.399517184
Atomization enthalpy at 298.15 K (kcal/mol): -1266.917453167
Atomization free energy at 298.15 K (kcal/mol): -1169.553784236