Molecule SMILES: Cc1cc(nc(n1)O)C
Rotational constants A, B, C (GHz): 2.02125, 1.77986, 0.95762
Dipole moment mu (Debye): 2.6594
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1210.6645
Zero-point vibrational energy (Hartree): 0.136384
Internal energy at 0 K (Hartree): -418.098553
Internal energy at 298.15 K (Hartree): -418.089873
Enthalpy at 298.15 K (Hartree): -418.088929
Free energy at 298.15 K (Hartree): -418.132851
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1746.631140924
Atomization energy at 298.15 K (kcal/mol): -1756.2935245061
Atomization enthalpy at 298.15 K (kcal/mol): -1765.7764405141
Atomization free energy at 298.15 K (kcal/mol): -1631.6532943631