Molecule SMILES: Cc1c(nc([nH]1)O)C
Rotational constants A, B, C (GHz): 3.48581, 1.78496, 1.19804
Dipole moment mu (Debye): 2.0457
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 984.6806
Zero-point vibrational energy (Hartree): 0.130761
Internal energy at 0 K (Hartree): -379.981435
Internal energy at 298.15 K (Hartree): -379.973197
Enthalpy at 298.15 K (Hartree): -379.972253
Free energy at 298.15 K (Hartree): -380.01384
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1576.98659281
Atomization energy at 298.15 K (kcal/mol): -1586.0371551171
Atomization enthalpy at 298.15 K (kcal/mol): -1594.927702629
Atomization free energy at 298.15 K (kcal/mol): -1469.9479901171