Molecule SMILES: Cc1c([nH]c(n1)C)O
Rotational constants A, B, C (GHz): 3.5452, 1.76227, 1.19463
Dipole moment mu (Debye): 2.3466
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.1858
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 994.4398
Zero-point vibrational energy (Hartree): 0.129949
Internal energy at 0 K (Hartree): -379.972367
Internal energy at 298.15 K (Hartree): -379.963729
Enthalpy at 298.15 K (Hartree): -379.962785
Free energy at 298.15 K (Hartree): -380.00557
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1571.2963411981
Atomization energy at 298.15 K (kcal/mol): -1580.0958999051
Atomization enthalpy at 298.15 K (kcal/mol): -1588.986447417
Atomization free energy at 298.15 K (kcal/mol): -1464.758490687