Molecule SMILES: CC1C2CC(O2)C1C#N
Rotational constants A, B, C (GHz): 2.76245, 1.58907, 1.26084
Dipole moment mu (Debye): 4.9592
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1033.2599
Zero-point vibrational energy (Hartree): 0.149146
Internal energy at 0 K (Hartree): -401.945337
Internal energy at 298.15 K (Hartree): -401.937664
Enthalpy at 298.15 K (Hartree): -401.93672
Free energy at 298.15 K (Hartree): -401.977418
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1799.0908933241
Atomization energy at 298.15 K (kcal/mol): -1810.2743587221
Atomization enthalpy at 298.15 K (kcal/mol): -1820.350270735
Atomization free energy at 298.15 K (kcal/mol): -1676.3444853431