Molecule SMILES: C1c2c(onn2)N=CO1
Rotational constants A, B, C (GHz): 3.93096, 1.68373, 1.1876
Dipole moment mu (Debye): 4.263
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 916.2075
Zero-point vibrational energy (Hartree): 0.079741
Internal energy at 0 K (Hartree): -468.784338
Internal energy at 298.15 K (Hartree): -468.778074
Enthalpy at 298.15 K (Hartree): -468.77713
Free energy at 298.15 K (Hartree): -468.815541
Heat capacity at 298.15 K (cal/mol K): 23.053
Atomization energy at 0 K (kcal/mol): -1264.86361621
Atomization energy at 298.15 K (kcal/mol): -1271.598042798
Atomization enthalpy at 298.15 K (kcal/mol): -1278.115978781
Atomization free energy at 298.15 K (kcal/mol): -1180.806903133