Molecule SMILES: CC12CC(O1)C2C#N
Rotational constants A, B, C (GHz): 3.59111, 1.87932, 1.53903
Dipole moment mu (Debye): 4.8821
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 848.3085
Zero-point vibrational energy (Hartree): 0.118193
Internal energy at 0 K (Hartree): -362.614062
Internal energy at 298.15 K (Hartree): -362.606917
Enthalpy at 298.15 K (Hartree): -362.605973
Free energy at 298.15 K (Hartree): -362.645275
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1495.403520211
Atomization energy at 298.15 K (kcal/mol): -1504.2520246201
Atomization enthalpy at 298.15 K (kcal/mol): -1512.549576127
Atomization free energy at 298.15 K (kcal/mol): -1394.6105145951