Molecule SMILES: CC12CC1OC(C2)C#N
Rotational constants A, B, C (GHz): 2.8828, 1.37782, 1.16483
Dipole moment mu (Debye): 3.9983
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1105.7939
Zero-point vibrational energy (Hartree): 0.147894
Internal energy at 0 K (Hartree): -401.951334
Internal energy at 298.15 K (Hartree): -401.943093
Enthalpy at 298.15 K (Hartree): -401.942149
Free energy at 298.15 K (Hartree): -401.984338
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1802.854064797
Atomization energy at 298.15 K (kcal/mol): -1813.681105083
Atomization enthalpy at 298.15 K (kcal/mol): -1823.757017096
Atomization free energy at 298.15 K (kcal/mol): -1680.686847623