Molecule SMILES: CC12CC(C1)(OC2)C#N
Rotational constants A, B, C (GHz): 3.94264, 1.22028, 1.10196
Dipole moment mu (Debye): 5.2789
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1132.5756
Zero-point vibrational energy (Hartree): 0.148223
Internal energy at 0 K (Hartree): -401.946004
Internal energy at 298.15 K (Hartree): -401.938154
Enthalpy at 298.15 K (Hartree): -401.93721
Free energy at 298.15 K (Hartree): -401.977991
Heat capacity at 298.15 K (cal/mol K): 30.973
Atomization energy at 0 K (kcal/mol): -1799.5094418271
Atomization energy at 298.15 K (kcal/mol): -1810.5818381321
Atomization enthalpy at 298.15 K (kcal/mol): -1820.657750145
Atomization free energy at 298.15 K (kcal/mol): -1676.704048