Molecule SMILES: O=C1CC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.42094, 1.24979, 1.01904
Dipole moment mu (Debye): 2.5292
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1128.2609
Zero-point vibrational energy (Hartree): 0.125679
Internal energy at 0 K (Hartree): -400.784012
Internal energy at 298.15 K (Hartree): -400.77647
Enthalpy at 298.15 K (Hartree): -400.775526
Free energy at 298.15 K (Hartree): -400.816368
Heat capacity at 298.15 K (cal/mol K): 28.689
Atomization energy at 0 K (kcal/mol): -1698.2006238131
Atomization energy at 298.15 K (kcal/mol): -1707.689187402
Atomization enthalpy at 298.15 K (kcal/mol): -1716.579107405
Atomization free energy at 298.15 K (kcal/mol): -1588.9977425791