Molecule SMILES: CC12CC1C(O)(C2)C#N
Rotational constants A, B, C (GHz): 2.77824, 1.35037, 1.09858
Dipole moment mu (Debye): 3.4179
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1148.011
Zero-point vibrational energy (Hartree): 0.146443
Internal energy at 0 K (Hartree): -401.935607
Internal energy at 298.15 K (Hartree): -401.926847
Enthalpy at 298.15 K (Hartree): -401.925903
Free energy at 298.15 K (Hartree): -401.968654
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1792.9852307541
Atomization energy at 298.15 K (kcal/mol): -1803.4865938691
Atomization enthalpy at 298.15 K (kcal/mol): -1813.562505882
Atomization free energy at 298.15 K (kcal/mol): -1670.8449964671