Molecule SMILES: CC12CC1(C#N)C(O)C2
Rotational constants A, B, C (GHz): 1.97414, 1.74435, 1.20094
Dipole moment mu (Debye): 5.4891
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1100.1933
Zero-point vibrational energy (Hartree): 0.14672
Internal energy at 0 K (Hartree): -401.940185
Internal energy at 298.15 K (Hartree): -401.931279
Enthalpy at 298.15 K (Hartree): -401.930335
Free energy at 298.15 K (Hartree): -401.973529
Heat capacity at 298.15 K (cal/mol K): 33.417
Atomization energy at 0 K (kcal/mol): -1795.857966956
Atomization energy at 298.15 K (kcal/mol): -1806.2677137571
Atomization enthalpy at 298.15 K (kcal/mol): -1816.34362577
Atomization free energy at 298.15 K (kcal/mol): -1673.9041028421