Molecule SMILES: Cn1cc(cn1)OC
Rotational constants A, B, C (GHz): 6.89012, 1.27446, 1.09051
Dipole moment mu (Debye): 1.0359
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1076.1351
Zero-point vibrational energy (Hartree): 0.131166
Internal energy at 0 K (Hartree): -379.924746
Internal energy at 298.15 K (Hartree): -379.916716
Enthalpy at 298.15 K (Hartree): -379.915772
Free energy at 298.15 K (Hartree): -379.958038
Heat capacity at 298.15 K (cal/mol K): 28
Atomization energy at 0 K (kcal/mol): -1541.4137351091
Atomization energy at 298.15 K (kcal/mol): -1550.594819288
Atomization enthalpy at 298.15 K (kcal/mol): -1559.4853668
Atomization free energy at 298.15 K (kcal/mol): -1434.9317328991