Molecule SMILES: OC(CCN1CC1)C#N
Rotational constants A, B, C (GHz): 4.25032, 0.68101, 0.61087
Dipole moment mu (Debye): 3.6647
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1775.105
Zero-point vibrational energy (Hartree): 0.15817
Internal energy at 0 K (Hartree): -419.178642
Internal energy at 298.15 K (Hartree): -419.168967
Enthalpy at 298.15 K (Hartree): -419.168023
Free energy at 298.15 K (Hartree): -419.21427
Heat capacity at 298.15 K (cal/mol K): 34.436
Atomization energy at 0 K (kcal/mol): -1796.5450893111
Atomization energy at 298.15 K (kcal/mol): -1807.3602069261
Atomization enthalpy at 298.15 K (kcal/mol): -1818.029114944
Atomization free energy at 298.15 K (kcal/mol): -1669.030867948