Molecule SMILES: CC1CC2(CC2O1)C#N
Rotational constants A, B, C (GHz): 3.71106, 1.15945, 1.04903
Dipole moment mu (Debye): 3.83
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1180.452
Zero-point vibrational energy (Hartree): 0.148139
Internal energy at 0 K (Hartree): -401.95853
Internal energy at 298.15 K (Hartree): -401.950219
Enthalpy at 298.15 K (Hartree): -401.949275
Free energy at 298.15 K (Hartree): -401.992048
Heat capacity at 298.15 K (cal/mol K): 31.306
Atomization energy at 0 K (kcal/mol): -1807.3696195611
Atomization energy at 298.15 K (kcal/mol): -1818.1527342171
Atomization enthalpy at 298.15 K (kcal/mol): -1828.22864623
Atomization free energy at 298.15 K (kcal/mol): -1685.5249420131