Molecule SMILES: COc1c[nH]nc1
Rotational constants A, B, C (GHz): 7.71533, 2.03301, 1.62567
Dipole moment mu (Debye): 1.129
Isotropic polarizability alpha (Bohr^3): 55.57
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 724.2358
Zero-point vibrational energy (Hartree): 0.103805
Internal energy at 0 K (Hartree): -340.635773
Internal energy at 298.15 K (Hartree): -340.629513
Enthalpy at 298.15 K (Hartree): -340.628569
Free energy at 298.15 K (Hartree): -340.666045
Heat capacity at 298.15 K (cal/mol K): 22.56
Atomization energy at 0 K (kcal/mol): -1264.271247714
Atomization energy at 298.15 K (kcal/mol): -1271.896737082
Atomization enthalpy at 298.15 K (kcal/mol): -1279.008924088
Atomization free energy at 298.15 K (kcal/mol): -1178.392248501