Molecule SMILES: c1nc([nH]n1)O
Rotational constants A, B, C (GHz): 9.81968, 3.89319, 2.78789
Dipole moment mu (Debye): 2.1239
Isotropic polarizability alpha (Bohr^3): 39.16
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 425.543
Zero-point vibrational energy (Hartree): 0.064546
Internal energy at 0 K (Hartree): -317.434422
Internal energy at 298.15 K (Hartree): -317.429848
Enthalpy at 298.15 K (Hartree): -317.428904
Free energy at 298.15 K (Hartree): -317.462134
Heat capacity at 298.15 K (cal/mol K): 16.463
Atomization energy at 0 K (kcal/mol): -893.508182573
Atomization energy at 298.15 K (kcal/mol): -898.636186121
Atomization enthalpy at 298.15 K (kcal/mol): -903.377016616
Atomization free energy at 298.15 K (kcal/mol): -834.898214464