Molecule SMILES: CC1C2OC2C11CN1
Rotational constants A, B, C (GHz): 3.10089, 2.16162, 1.61975
Dipole moment mu (Debye): 1.9261
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 844.032
Zero-point vibrational energy (Hartree): 0.142059
Internal energy at 0 K (Hartree): -363.79021
Internal energy at 298.15 K (Hartree): -363.783005
Enthalpy at 298.15 K (Hartree): -363.78206
Free energy at 298.15 K (Hartree): -363.821364
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1605.5953556291
Atomization energy at 298.15 K (kcal/mol): -1616.183314986
Atomization enthalpy at 298.15 K (kcal/mol): -1625.666230994
Atomization free energy at 298.15 K (kcal/mol): -1491.39436521