Molecule SMILES: CC12CC1C(O)C2C#N
Rotational constants A, B, C (GHz): 2.17583, 1.65987, 1.16295
Dipole moment mu (Debye): 4.0883
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1102.8734
Zero-point vibrational energy (Hartree): 0.147071
Internal energy at 0 K (Hartree): -401.938587
Internal energy at 298.15 K (Hartree): -401.929812
Enthalpy at 298.15 K (Hartree): -401.928868
Free energy at 298.15 K (Hartree): -401.971851
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1794.8552075741
Atomization energy at 298.15 K (kcal/mol): -1805.3471580541
Atomization enthalpy at 298.15 K (kcal/mol): -1815.423070067
Atomization free energy at 298.15 K (kcal/mol): -1672.8511427401