Molecule SMILES: CC1(CC2CC1O2)C#N
Rotational constants A, B, C (GHz): 2.82443, 1.56639, 1.32223
Dipole moment mu (Debye): 2.7727
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1012.5774
Zero-point vibrational energy (Hartree): 0.148938
Internal energy at 0 K (Hartree): -401.947487
Internal energy at 298.15 K (Hartree): -401.939819
Enthalpy at 298.15 K (Hartree): -401.938875
Free energy at 298.15 K (Hartree): -401.979328
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1800.4400376741
Atomization energy at 298.15 K (kcal/mol): -1811.6266406171
Atomization enthalpy at 298.15 K (kcal/mol): -1821.70255263
Atomization free energy at 298.15 K (kcal/mol): -1677.5430275331