Molecule SMILES: OC1CC1CCC#N
Rotational constants A, B, C (GHz): 5.2706, 0.8971, 0.8242
Dipole moment mu (Debye): 5.3688
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1347.2822
Zero-point vibrational energy (Hartree): 0.141628
Internal energy at 0 K (Hartree): -363.860407
Internal energy at 298.15 K (Hartree): -363.851868
Enthalpy at 298.15 K (Hartree): -363.850923
Free energy at 298.15 K (Hartree): -363.894165
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1649.6446049021
Atomization energy at 298.15 K (kcal/mol): -1659.3954672531
Atomization enthalpy at 298.15 K (kcal/mol): -1668.878383261
Atomization free energy at 298.15 K (kcal/mol): -1537.077647919