Molecule SMILES: O=C1CC2CCC12C#N
Rotational constants A, B, C (GHz): 2.13769, 1.75228, 1.25593
Dipole moment mu (Debye): 5.2558
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1034.58
Zero-point vibrational energy (Hartree): 0.124334
Internal energy at 0 K (Hartree): -400.756582
Internal energy at 298.15 K (Hartree): -400.748682
Enthalpy at 298.15 K (Hartree): -400.747738
Free energy at 298.15 K (Hartree): -400.789626
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1680.988051943
Atomization energy at 298.15 K (kcal/mol): -1690.2519673101
Atomization enthalpy at 298.15 K (kcal/mol): -1699.141887313
Atomization free energy at 298.15 K (kcal/mol): -1572.2168969011