Molecule SMILES: CN=c1[nH]c(no1)O
Rotational constants A, B, C (GHz): 7.22342, 1.3291, 1.13048
Dipole moment mu (Debye): 2.9364
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 989.5883
Zero-point vibrational energy (Hartree): 0.095065
Internal energy at 0 K (Hartree): -431.906456
Internal energy at 298.15 K (Hartree): -431.898718
Enthalpy at 298.15 K (Hartree): -431.897774
Free energy at 298.15 K (Hartree): -431.939997
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1244.999191306
Atomization energy at 298.15 K (kcal/mol): -1251.696594863
Atomization enthalpy at 298.15 K (kcal/mol): -1258.80815436
Atomization free energy at 298.15 K (kcal/mol): -1158.165750904