Molecule SMILES: CC12CC1(O)CC2C#N
Rotational constants A, B, C (GHz): 2.70378, 1.31178, 1.1459
Dipole moment mu (Debye): 5.0175
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1133.2096
Zero-point vibrational energy (Hartree): 0.146572
Internal energy at 0 K (Hartree): -401.937864
Internal energy at 298.15 K (Hartree): -401.928981
Enthalpy at 298.15 K (Hartree): -401.928037
Free energy at 298.15 K (Hartree): -401.971147
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -1794.4015185671
Atomization energy at 298.15 K (kcal/mol): -1804.8256980751
Atomization enthalpy at 298.15 K (kcal/mol): -1814.901610088
Atomization free energy at 298.15 K (kcal/mol): -1672.409376404