Molecule SMILES: OC(CCC1CC1)C#N
Rotational constants A, B, C (GHz): 4.10122, 0.657, 0.59059
Dipole moment mu (Debye): 3.5093
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2833
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1851.7339
Zero-point vibrational energy (Hartree): 0.169905
Internal energy at 0 K (Hartree): -403.145368
Internal energy at 298.15 K (Hartree): -403.135493
Enthalpy at 298.15 K (Hartree): -403.134549
Free energy at 298.15 K (Hartree): -403.181259
Heat capacity at 298.15 K (cal/mol K): 35.53
Atomization energy at 0 K (kcal/mol): -1924.2695261891
Atomization energy at 298.15 K (kcal/mol): -1935.848322257
Atomization enthalpy at 298.15 K (kcal/mol): -1947.11022628
Atomization free energy at 298.15 K (kcal/mol): -1790.542965726