Molecule SMILES: Cc1c(n(nn1)C)OC
Rotational constants A, B, C (GHz): 2.16931, 1.77733, 1.00106
Dipole moment mu (Debye): 4.7344
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1180.9994
Zero-point vibrational energy (Hartree): 0.146816
Internal energy at 0 K (Hartree): -435.259873
Internal energy at 298.15 K (Hartree): -435.250211
Enthalpy at 298.15 K (Hartree): -435.249267
Free energy at 298.15 K (Hartree): -435.295328
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1698.9141015461
Atomization energy at 298.15 K (kcal/mol): -1708.848196525
Atomization enthalpy at 298.15 K (kcal/mol): -1718.924108538
Atomization free energy at 298.15 K (kcal/mol): -1577.668695093