Molecule SMILES: CC1CNCC(O1)C#N
Rotational constants A, B, C (GHz): 2.35654, 1.43455, 1.13859
Dipole moment mu (Debye): 2.7371
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1151.8679
Zero-point vibrational energy (Hartree): 0.16088
Internal energy at 0 K (Hartree): -419.219222
Internal energy at 298.15 K (Hartree): -419.21066
Enthalpy at 298.15 K (Hartree): -419.209715
Free energy at 298.15 K (Hartree): -419.252335
Heat capacity at 298.15 K (cal/mol K): 32.447
Atomization energy at 0 K (kcal/mol): -1822.009404531
Atomization energy at 298.15 K (kcal/mol): -1833.5229396631
Atomization enthalpy at 298.15 K (kcal/mol): -1844.191220172
Atomization free energy at 298.15 K (kcal/mol): -1692.9169980331