Molecule SMILES: COc1ncnc(n1)O
Rotational constants A, B, C (GHz): 4.15192, 1.23154, 0.95553
Dipole moment mu (Debye): 2.0244
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1154.2109
Zero-point vibrational energy (Hartree): 0.103369
Internal energy at 0 K (Hartree): -470.076613
Internal energy at 298.15 K (Hartree): -470.069195
Enthalpy at 298.15 K (Hartree): -470.068251
Free energy at 298.15 K (Hartree): -470.108809
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1447.926189271
Atomization energy at 298.15 K (kcal/mol): -1455.713575961
Atomization enthalpy at 298.15 K (kcal/mol): -1463.417503954
Atomization free energy at 298.15 K (kcal/mol): -1351.121630859