Molecule SMILES: OC1CCC(NC1)C#N
Rotational constants A, B, C (GHz): 4.32512, 0.94298, 0.81361
Dipole moment mu (Debye): 3.9033
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1369.3659
Zero-point vibrational energy (Hartree): 0.161309
Internal energy at 0 K (Hartree): -419.223233
Internal energy at 298.15 K (Hartree): -419.214658
Enthalpy at 298.15 K (Hartree): -419.213714
Free energy at 298.15 K (Hartree): -419.256338
Heat capacity at 298.15 K (cal/mol K): 32.812
Atomization energy at 0 K (kcal/mol): -1824.52634313
Atomization energy at 298.15 K (kcal/mol): -1836.031720645
Atomization enthalpy at 298.15 K (kcal/mol): -1846.700628663
Atomization free energy at 298.15 K (kcal/mol): -1695.4289165601