Molecule SMILES: Cn1cc(c(n1)N)OC
Rotational constants A, B, C (GHz): 2.49281, 1.3777, 0.89886
Dipole moment mu (Debye): 2.6149
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1288.462
Zero-point vibrational energy (Hartree): 0.14795
Internal energy at 0 K (Hartree): -435.268895
Internal energy at 298.15 K (Hartree): -435.259401
Enthalpy at 298.15 K (Hartree): -435.258457
Free energy at 298.15 K (Hartree): -435.303425
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1704.575487744
Atomization energy at 298.15 K (kcal/mol): -1714.6150042351
Atomization enthalpy at 298.15 K (kcal/mol): -1724.690916248
Atomization free energy at 298.15 K (kcal/mol): -1582.749635466