Molecule SMILES: CNc1nc(on1)CO
Rotational constants A, B, C (GHz): 4.76787, 0.9327, 0.79017
Dipole moment mu (Debye): 2.2715
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1405.6668
Zero-point vibrational energy (Hartree): 0.124195
Internal energy at 0 K (Hartree): -471.201093
Internal energy at 298.15 K (Hartree): -471.192012
Enthalpy at 298.15 K (Hartree): -471.191068
Free energy at 298.15 K (Hartree): -471.235669
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1525.6958896771
Atomization energy at 298.15 K (kcal/mol): -1534.216834388
Atomization enthalpy at 298.15 K (kcal/mol): -1543.106754391
Atomization free energy at 298.15 K (kcal/mol): -1417.013840913