Molecule SMILES: CC1CCCC1(O)C#N
Rotational constants A, B, C (GHz): 2.28562, 1.49794, 1.17083
Dipole moment mu (Debye): 3.495
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2939
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1143.9934
Zero-point vibrational energy (Hartree): 0.17108
Internal energy at 0 K (Hartree): -403.183215
Internal energy at 298.15 K (Hartree): -403.173868
Enthalpy at 298.15 K (Hartree): -403.172924
Free energy at 298.15 K (Hartree): -403.217234
Heat capacity at 298.15 K (cal/mol K): 34.97
Atomization energy at 0 K (kcal/mol): -1948.0188593121
Atomization energy at 298.15 K (kcal/mol): -1959.9289801321
Atomization enthalpy at 298.15 K (kcal/mol): -1971.190884155
Atomization free energy at 298.15 K (kcal/mol): -1813.1176020011