Molecule SMILES: Cc1nc([nH]n1)O
Rotational constants A, B, C (GHz): 7.3446, 2.16655, 1.69055
Dipole moment mu (Debye): 1.6812
Isotropic polarizability alpha (Bohr^3): 51.28
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 694.5726
Zero-point vibrational energy (Hartree): 0.091918
Internal energy at 0 K (Hartree): -356.733974
Internal energy at 298.15 K (Hartree): -356.727706
Enthalpy at 298.15 K (Hartree): -356.726762
Free energy at 298.15 K (Hartree): -356.763948
Heat capacity at 298.15 K (cal/mol K): 22.679
Atomization energy at 0 K (kcal/mol): -1177.289087679
Atomization energy at 298.15 K (kcal/mol): -1184.020376722
Atomization enthalpy at 298.15 K (kcal/mol): -1190.539567723
Atomization free energy at 298.15 K (kcal/mol): -1097.6004647511