Molecule SMILES: Cc1cc(nc(n1)C)O
Rotational constants A, B, C (GHz): 1.97779, 1.81233, 0.95688
Dipole moment mu (Debye): 0.6037
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1209.3932
Zero-point vibrational energy (Hartree): 0.136269
Internal energy at 0 K (Hartree): -418.099435
Internal energy at 298.15 K (Hartree): -418.090748
Enthalpy at 298.15 K (Hartree): -418.089804
Free energy at 298.15 K (Hartree): -418.133705
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1747.1846038621
Atomization energy at 298.15 K (kcal/mol): -1756.8425948811
Atomization enthalpy at 298.15 K (kcal/mol): -1766.3255108891
Atomization free energy at 298.15 K (kcal/mol): -1632.1891870491