Molecule SMILES: CC1CCC(OC1)C#N
Rotational constants A, B, C (GHz): 4.35899, 0.9569, 0.8256
Dipole moment mu (Debye): 5.0326
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 1398.3424
Zero-point vibrational energy (Hartree): 0.172032
Internal energy at 0 K (Hartree): -403.177362
Internal energy at 298.15 K (Hartree): -403.168657
Enthalpy at 298.15 K (Hartree): -403.167713
Free energy at 298.15 K (Hartree): -403.2106
Heat capacity at 298.15 K (cal/mol K): 33.084
Atomization energy at 0 K (kcal/mol): -1944.3460491351
Atomization energy at 298.15 K (kcal/mol): -1956.6590307331
Atomization enthalpy at 298.15 K (kcal/mol): -1967.920934756
Atomization free energy at 298.15 K (kcal/mol): -1808.9547072951