Molecule SMILES: OC1CCC(CC1)C#N
Rotational constants A, B, C (GHz): 4.22557, 0.91965, 0.79393
Dipole moment mu (Debye): 3.7641
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1411.3256
Zero-point vibrational energy (Hartree): 0.172818
Internal energy at 0 K (Hartree): -403.18947
Internal energy at 298.15 K (Hartree): -403.180806
Enthalpy at 298.15 K (Hartree): -403.179861
Free energy at 298.15 K (Hartree): -403.222655
Heat capacity at 298.15 K (cal/mol K): 33.329
Atomization energy at 0 K (kcal/mol): -1951.943928107
Atomization energy at 298.15 K (kcal/mol): -1964.2826375741
Atomization enthalpy at 298.15 K (kcal/mol): -1975.543914088
Atomization free energy at 298.15 K (kcal/mol): -1816.51932829