Molecule SMILES: CNc1c(nno1)OC
Rotational constants A, B, C (GHz): 2.59215, 1.35476, 0.92619
Dipole moment mu (Debye): 4.6477
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1243.5421
Zero-point vibrational energy (Hartree): 0.122297
Internal energy at 0 K (Hartree): -471.162609
Internal energy at 298.15 K (Hartree): -471.153175
Enthalpy at 298.15 K (Hartree): -471.152231
Free energy at 298.15 K (Hartree): -471.19791
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1501.546833321
Atomization energy at 298.15 K (kcal/mol): -1509.846267355
Atomization enthalpy at 298.15 K (kcal/mol): -1518.736187358
Atomization free energy at 298.15 K (kcal/mol): -1393.319728582