Molecule SMILES: CC12CC(O)(C1)C2C#N
Rotational constants A, B, C (GHz): 1.99216, 1.82656, 1.14328
Dipole moment mu (Debye): 4.9684
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1102.0695
Zero-point vibrational energy (Hartree): 0.146887
Internal energy at 0 K (Hartree): -401.924284
Internal energy at 298.15 K (Hartree): -401.915663
Enthalpy at 298.15 K (Hartree): -401.914719
Free energy at 298.15 K (Hartree): -401.957148
Heat capacity at 298.15 K (cal/mol K): 33.009
Atomization energy at 0 K (kcal/mol): -1785.8799463471
Atomization energy at 298.15 K (kcal/mol): -1796.468533213
Atomization enthalpy at 298.15 K (kcal/mol): -1806.544445226
Atomization free energy at 298.15 K (kcal/mol): -1663.624877913