Molecule SMILES: COc1c(non1)N
Rotational constants A, B, C (GHz): 3.53514, 1.95995, 1.2725
Dipole moment mu (Debye): 4.2512
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 891.6123
Zero-point vibrational energy (Hartree): 0.095641
Internal energy at 0 K (Hartree): -431.867258
Internal energy at 298.15 K (Hartree): -431.859886
Enthalpy at 298.15 K (Hartree): -431.858942
Free energy at 298.15 K (Hartree): -431.898963
Heat capacity at 298.15 K (cal/mol K): 26.44
Atomization energy at 0 K (kcal/mol): -1220.402093524
Atomization energy at 298.15 K (kcal/mol): -1227.329165375
Atomization enthalpy at 298.15 K (kcal/mol): -1234.440724872
Atomization free energy at 298.15 K (kcal/mol): -1132.416546598