Molecule SMILES: Cc1c(n(c(n1)C)C)O
Rotational constants A, B, C (GHz): 2.36867, 1.59787, 0.97161
Dipole moment mu (Debye): 2.6342
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.1829
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1227.7319
Zero-point vibrational energy (Hartree): 0.157636
Internal energy at 0 K (Hartree): -419.258475
Internal energy at 298.15 K (Hartree): -419.248071
Enthalpy at 298.15 K (Hartree): -419.247127
Free energy at 298.15 K (Hartree): -419.294461
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -1846.641015308
Atomization energy at 298.15 K (kcal/mol): -1856.998678862
Atomization enthalpy at 298.15 K (kcal/mol): -1867.66758688
Atomization free energy at 298.15 K (kcal/mol): -1719.351442167