Molecule SMILES: Cn1cc(c(n1)OC)N
Rotational constants A, B, C (GHz): 2.304, 1.48875, 0.91666
Dipole moment mu (Debye): 1.5723
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1268.4633
Zero-point vibrational energy (Hartree): 0.147961
Internal energy at 0 K (Hartree): -435.270993
Internal energy at 298.15 K (Hartree): -435.261318
Enthalpy at 298.15 K (Hartree): -435.260374
Free energy at 298.15 K (Hartree): -435.305914
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1705.892001626
Atomization energy at 298.15 K (kcal/mol): -1715.817938988
Atomization enthalpy at 298.15 K (kcal/mol): -1725.893851001
Atomization free energy at 298.15 K (kcal/mol): -1584.311505367