Molecule SMILES: CC1CC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.72481, 1.40275, 1.21902
Dipole moment mu (Debye): 4.2508
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1095.8739
Zero-point vibrational energy (Hartree): 0.148617
Internal energy at 0 K (Hartree): -401.959254
Internal energy at 298.15 K (Hartree): -401.95114
Enthalpy at 298.15 K (Hartree): -401.950196
Free energy at 298.15 K (Hartree): -401.992119
Heat capacity at 298.15 K (cal/mol K): 30.756
Atomization energy at 0 K (kcal/mol): -1807.8239360771
Atomization energy at 298.15 K (kcal/mol): -1818.7306700061
Atomization enthalpy at 298.15 K (kcal/mol): -1828.806582019
Atomization free energy at 298.15 K (kcal/mol): -1685.5694951521