Molecule SMILES: C1c2c(n[nH]n2)N=CO1
Rotational constants A, B, C (GHz): 3.91056, 1.68519, 1.18643
Dipole moment mu (Debye): 2.1652
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 930.785
Zero-point vibrational energy (Hartree): 0.093803
Internal energy at 0 K (Hartree): -448.934553
Internal energy at 298.15 K (Hartree): -448.928241
Enthalpy at 298.15 K (Hartree): -448.927296
Free energy at 298.15 K (Hartree): -448.965918
Heat capacity at 298.15 K (cal/mol K): 23.467
Atomization energy at 0 K (kcal/mol): -1346.85394215
Atomization energy at 298.15 K (kcal/mol): -1354.44680105
Atomization enthalpy at 298.15 K (kcal/mol): -1361.557105529
Atomization free energy at 298.15 K (kcal/mol): -1256.161321398