Molecule SMILES: Cn1c(cc(n1)N)OC
Rotational constants A, B, C (GHz): 2.5961, 1.36318, 0.90526
Dipole moment mu (Debye): 2.5982
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1274.9264
Zero-point vibrational energy (Hartree): 0.148094
Internal energy at 0 K (Hartree): -435.277028
Internal energy at 298.15 K (Hartree): -435.267454
Enthalpy at 298.15 K (Hartree): -435.26651
Free energy at 298.15 K (Hartree): -435.312425
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1709.679018441
Atomization energy at 298.15 K (kcal/mol): -1719.668334212
Atomization enthalpy at 298.15 K (kcal/mol): -1729.744246225
Atomization free energy at 298.15 K (kcal/mol): -1588.397216466