Molecule SMILES: Cn1cc(nc1)OC
Rotational constants A, B, C (GHz): 7.03696, 1.29134, 1.10631
Dipole moment mu (Debye): 2.8399
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1065.7767
Zero-point vibrational energy (Hartree): 0.131312
Internal energy at 0 K (Hartree): -379.948782
Internal energy at 298.15 K (Hartree): -379.940768
Enthalpy at 298.15 K (Hartree): -379.939824
Free energy at 298.15 K (Hartree): -379.981531
Heat capacity at 298.15 K (cal/mol K): 28.141
Atomization energy at 0 K (kcal/mol): -1556.496541433
Atomization energy at 298.15 K (kcal/mol): -1565.687665756
Atomization enthalpy at 298.15 K (kcal/mol): -1574.578213268
Atomization free energy at 298.15 K (kcal/mol): -1449.6738018361