Molecule SMILES: Cn1cc(c(c1)OC)N
Rotational constants A, B, C (GHz): 2.93469, 1.22404, 0.91497
Dipole moment mu (Debye): 1.6686
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.1756
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1306.715
Zero-point vibrational energy (Hartree): 0.15915
Internal energy at 0 K (Hartree): -419.216146
Internal energy at 298.15 K (Hartree): -419.206349
Enthalpy at 298.15 K (Hartree): -419.205405
Free energy at 298.15 K (Hartree): -419.250949
Heat capacity at 298.15 K (cal/mol K): 35.229
Atomization energy at 0 K (kcal/mol): -1820.079186847
Atomization energy at 298.15 K (kcal/mol): -1830.817748364
Atomization enthalpy at 298.15 K (kcal/mol): -1841.486656382
Atomization free energy at 298.15 K (kcal/mol): -1692.047270559