Molecule SMILES: Cc1c(n(cn1)C)O
Rotational constants A, B, C (GHz): 3.50656, 2.00162, 1.29486
Dipole moment mu (Debye): 2.879
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 928.0235
Zero-point vibrational energy (Hartree): 0.130176
Internal energy at 0 K (Hartree): -379.961004
Internal energy at 298.15 K (Hartree): -379.952305
Enthalpy at 298.15 K (Hartree): -379.951361
Free energy at 298.15 K (Hartree): -379.994995
Heat capacity at 298.15 K (cal/mol K): 29.82
Atomization energy at 0 K (kcal/mol): -1564.165956431
Atomization energy at 298.15 K (kcal/mol): -1572.927237089
Atomization enthalpy at 298.15 K (kcal/mol): -1581.817784601
Atomization free energy at 298.15 K (kcal/mol): -1458.122583012