Molecule SMILES: CC12CC(O1)C2(C)C#N
Rotational constants A, B, C (GHz): 2.40376, 1.49103, 1.42558
Dipole moment mu (Debye): 2.3958
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1041.1059
Zero-point vibrational energy (Hartree): 0.145765
Internal energy at 0 K (Hartree): -401.907207
Internal energy at 298.15 K (Hartree): -401.898532
Enthalpy at 298.15 K (Hartree): -401.897588
Free energy at 298.15 K (Hartree): -401.940009
Heat capacity at 298.15 K (cal/mol K): 33.125
Atomization energy at 0 K (kcal/mol): -1775.1639751541
Atomization energy at 298.15 K (kcal/mol): -1785.718676534
Atomization enthalpy at 298.15 K (kcal/mol): -1795.794588547
Atomization free energy at 298.15 K (kcal/mol): -1652.870001162