Molecule SMILES: c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 9.81669, 3.7809, 2.7296
Dipole moment mu (Debye): 1.2703
Isotropic polarizability alpha (Bohr^3): 39.79
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 431.818
Zero-point vibrational energy (Hartree): 0.064229
Internal energy at 0 K (Hartree): -317.408548
Internal energy at 298.15 K (Hartree): -317.403907
Enthalpy at 298.15 K (Hartree): -317.402963
Free energy at 298.15 K (Hartree): -317.436318
Heat capacity at 298.15 K (cal/mol K): 16.703
Atomization energy at 0 K (kcal/mol): -877.272014707
Atomization energy at 298.15 K (kcal/mol): -882.357975152
Atomization enthalpy at 298.15 K (kcal/mol): -887.098805647
Atomization free energy at 298.15 K (kcal/mol): -818.69844212