Molecule SMILES: Cn1cc(nc1O)OC
Rotational constants A, B, C (GHz): 3.64714, 1.14418, 0.88062
Dipole moment mu (Debye): 1.7199
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1291.8217
Zero-point vibrational energy (Hartree): 0.135658
Internal energy at 0 K (Hartree): -455.176298
Internal energy at 298.15 K (Hartree): -455.166952
Enthalpy at 298.15 K (Hartree): -455.166008
Free energy at 298.15 K (Hartree): -455.211146
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1658.740975366
Atomization energy at 298.15 K (kcal/mol): -1667.984810445
Atomization enthalpy at 298.15 K (kcal/mol): -1677.467726453
Atomization free energy at 298.15 K (kcal/mol): -1543.852235083