Molecule SMILES: CC1CCC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.15004, 1.06375, 1.02018
Dipole moment mu (Debye): 3.6087
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2952
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1278.4348
Zero-point vibrational energy (Hartree): 0.171047
Internal energy at 0 K (Hartree): -403.182909
Internal energy at 298.15 K (Hartree): -403.17374
Enthalpy at 298.15 K (Hartree): -403.172796
Free energy at 298.15 K (Hartree): -403.217111
Heat capacity at 298.15 K (cal/mol K): 34.802
Atomization energy at 0 K (kcal/mol): -1947.8268415581
Atomization energy at 298.15 K (kcal/mol): -1959.8486589801
Atomization enthalpy at 298.15 K (kcal/mol): -1971.110563003
Atomization free energy at 298.15 K (kcal/mol): -1813.040418394