Molecule SMILES: C1CCC(CC1)(C#N)O
Rotational constants A, B, C (GHz): 2.24346, 1.38514, 1.31629
Dipole moment mu (Debye): 3.3576
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1122.1874
Zero-point vibrational energy (Hartree): 0.172417
Internal energy at 0 K (Hartree): -403.188304
Internal energy at 298.15 K (Hartree): -403.179698
Enthalpy at 298.15 K (Hartree): -403.178754
Free energy at 298.15 K (Hartree): -403.221082
Heat capacity at 298.15 K (cal/mol K): 33.7
Atomization energy at 0 K (kcal/mol): -1951.2122526131
Atomization energy at 298.15 K (kcal/mol): -1963.5873576021
Atomization enthalpy at 298.15 K (kcal/mol): -1974.849261625
Atomization free energy at 298.15 K (kcal/mol): -1815.5322566331