Molecule SMILES: c1nc(on1)CO
Rotational constants A, B, C (GHz): 7.9989, 2.04825, 1.65318
Dipole moment mu (Debye): 0.737
Isotropic polarizability alpha (Bohr^3): 47.37
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 683.7226
Zero-point vibrational energy (Hartree): 0.079215
Internal energy at 0 K (Hartree): -376.564691
Internal energy at 298.15 K (Hartree): -376.5586
Enthalpy at 298.15 K (Hartree): -376.557655
Free energy at 298.15 K (Hartree): -376.595223
Heat capacity at 298.15 K (cal/mol K): 20.626
Atomization energy at 0 K (kcal/mol): -1083.333420127
Atomization energy at 298.15 K (kcal/mol): -1089.2872255191
Atomization enthalpy at 298.15 K (kcal/mol): -1095.212793006
Atomization free energy at 298.15 K (kcal/mol): -1010.732511354