Molecule SMILES: COc1c[nH]cn1
Rotational constants A, B, C (GHz): 7.76066, 2.11389, 1.67889
Dipole moment mu (Debye): 2.5599
Isotropic polarizability alpha (Bohr^3): 55.93
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 709.3547
Zero-point vibrational energy (Hartree): 0.103582
Internal energy at 0 K (Hartree): -340.661797
Internal energy at 298.15 K (Hartree): -340.655427
Enthalpy at 298.15 K (Hartree): -340.654483
Free energy at 298.15 K (Hartree): -340.692242
Heat capacity at 298.15 K (cal/mol K): 22.784
Atomization energy at 0 K (kcal/mol): -1280.60154193
Atomization energy at 298.15 K (kcal/mol): -1288.158005308
Atomization enthalpy at 298.15 K (kcal/mol): -1295.270192314
Atomization free energy at 298.15 K (kcal/mol): -1194.831101774