Molecule SMILES: CNc1c(c[nH]n1)OC
Rotational constants A, B, C (GHz): 2.651, 1.31287, 0.89085
Dipole moment mu (Debye): 2.5095
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1301.1003
Zero-point vibrational energy (Hartree): 0.148144
Internal energy at 0 K (Hartree): -435.262514
Internal energy at 298.15 K (Hartree): -435.252974
Enthalpy at 298.15 K (Hartree): -435.25203
Free energy at 298.15 K (Hartree): -435.297225
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -1700.571352815
Atomization energy at 298.15 K (kcal/mol): -1710.582003892
Atomization enthalpy at 298.15 K (kcal/mol): -1720.657915905
Atomization free energy at 298.15 K (kcal/mol): -1578.859079666