Molecule SMILES: c1nc(no1)CO
Rotational constants A, B, C (GHz): 7.63854, 2.02531, 1.68139
Dipole moment mu (Debye): 2.1685
Isotropic polarizability alpha (Bohr^3): 47.11
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 683.3589
Zero-point vibrational energy (Hartree): 0.079608
Internal energy at 0 K (Hartree): -376.563238
Internal energy at 298.15 K (Hartree): -376.557315
Enthalpy at 298.15 K (Hartree): -376.556371
Free energy at 298.15 K (Hartree): -376.593512
Heat capacity at 298.15 K (cal/mol K): 20.437
Atomization energy at 0 K (kcal/mol): -1082.42164955
Atomization energy at 298.15 K (kcal/mol): -1088.480876454
Atomization enthalpy at 298.15 K (kcal/mol): -1094.40707145
Atomization free energy at 298.15 K (kcal/mol): -1009.658843455