Molecule SMILES: CNc1c(cno1)OC
Rotational constants A, B, C (GHz): 2.38499, 1.41289, 0.93363
Dipole moment mu (Debye): 3.5724
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1251.7717
Zero-point vibrational energy (Hartree): 0.135205
Internal energy at 0 K (Hartree): -455.113482
Internal energy at 298.15 K (Hartree): -455.104226
Enthalpy at 298.15 K (Hartree): -455.103282
Free energy at 298.15 K (Hartree): -455.148443
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1619.323370022
Atomization energy at 298.15 K (kcal/mol): -1628.623680911
Atomization enthalpy at 298.15 K (kcal/mol): -1638.106596919
Atomization free energy at 298.15 K (kcal/mol): -1504.505538256