Molecule SMILES: CC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 3.22102, 1.90881, 1.49085
Dipole moment mu (Debye): 4.6195
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 869.8555
Zero-point vibrational energy (Hartree): 0.118528
Internal energy at 0 K (Hartree): -362.603663
Internal energy at 298.15 K (Hartree): -362.596556
Enthalpy at 298.15 K (Hartree): -362.595611
Free energy at 298.15 K (Hartree): -362.634918
Heat capacity at 298.15 K (cal/mol K): 26.853
Atomization energy at 0 K (kcal/mol): -1488.87805412
Atomization energy at 298.15 K (kcal/mol): -1497.7504038711
Atomization enthalpy at 298.15 K (kcal/mol): -1506.047327869
Atomization free energy at 298.15 K (kcal/mol): -1388.1114038821