Molecule SMILES: COc1c(nn[nH]1)N
Rotational constants A, B, C (GHz): 3.44468, 2.01391, 1.3247
Dipole moment mu (Debye): 3.6547
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 879.2849
Zero-point vibrational energy (Hartree): 0.108514
Internal energy at 0 K (Hartree): -412.016264
Internal energy at 298.15 K (Hartree): -412.008543
Enthalpy at 298.15 K (Hartree): -412.007599
Free energy at 298.15 K (Hartree): -412.04878
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1301.633761083
Atomization energy at 298.15 K (kcal/mol): -1309.230385037
Atomization enthalpy at 298.15 K (kcal/mol): -1316.9349405391
Atomization free energy at 298.15 K (kcal/mol): -1207.419559823