Molecule SMILES: CNc1cc(no1)CO
Rotational constants A, B, C (GHz): 5.31194, 0.85524, 0.76339
Dipole moment mu (Debye): 3.5838
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1475.064
Zero-point vibrational energy (Hartree): 0.135789
Internal energy at 0 K (Hartree): -455.130668
Internal energy at 298.15 K (Hartree): -455.121452
Enthalpy at 298.15 K (Hartree): -455.120507
Free energy at 298.15 K (Hartree): -455.165541
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1630.1077396961
Atomization energy at 298.15 K (kcal/mol): -1639.433150945
Atomization enthalpy at 298.15 K (kcal/mol): -1648.915439444
Atomization free energy at 298.15 K (kcal/mol): -1515.2346871381