Molecule SMILES: CCc1cnc(o1)CC
Rotational constants A, B, C (GHz): 3.22442, 1.00279, 0.8429
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1461.9965
Zero-point vibrational energy (Hartree): 0.171043
Internal energy at 0 K (Hartree): -403.205148
Internal energy at 298.15 K (Hartree): -403.195733
Enthalpy at 298.15 K (Hartree): -403.194789
Free energy at 298.15 K (Hartree): -403.240705
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1961.782014209
Atomization energy at 298.15 K (kcal/mol): -1973.6494644171
Atomization enthalpy at 298.15 K (kcal/mol): -1984.91136844
Atomization free energy at 298.15 K (kcal/mol): -1827.84586574