Molecule SMILES: CC1C2CC(O)C12C#N
Rotational constants A, B, C (GHz): 2.20456, 1.44097, 1.24467
Dipole moment mu (Debye): 3.2065
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1112.0411
Zero-point vibrational energy (Hartree): 0.147599
Internal energy at 0 K (Hartree): -401.938286
Internal energy at 298.15 K (Hartree): -401.929558
Enthalpy at 298.15 K (Hartree): -401.928613
Free energy at 298.15 K (Hartree): -401.971381
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1794.6663273651
Atomization energy at 298.15 K (kcal/mol): -1805.1877707681
Atomization enthalpy at 298.15 K (kcal/mol): -1815.263055272
Atomization free energy at 298.15 K (kcal/mol): -1672.5562135101