Molecule SMILES: CN1CCC(O)C1C#N
Rotational constants A, B, C (GHz): 2.05657, 1.66388, 1.04426
Dipole moment mu (Debye): 4.1352
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1173.3019
Zero-point vibrational energy (Hartree): 0.159646
Internal energy at 0 K (Hartree): -419.215025
Internal energy at 298.15 K (Hartree): -419.205921
Enthalpy at 298.15 K (Hartree): -419.204977
Free energy at 298.15 K (Hartree): -419.249214
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1819.3757492581
Atomization energy at 298.15 K (kcal/mol): -1830.549174512
Atomization enthalpy at 298.15 K (kcal/mol): -1841.21808253
Atomization free energy at 298.15 K (kcal/mol): -1690.958542444