Molecule SMILES: OC1CC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.29454, 0.91719, 0.87324
Dipole moment mu (Debye): 3.988
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1338.7008
Zero-point vibrational energy (Hartree): 0.147497
Internal energy at 0 K (Hartree): -401.932433
Internal energy at 298.15 K (Hartree): -401.92381
Enthalpy at 298.15 K (Hartree): -401.922865
Free energy at 298.15 K (Hartree): -401.966193
Heat capacity at 298.15 K (cal/mol K): 32.255
Atomization energy at 0 K (kcal/mol): -1790.9935171881
Atomization energy at 298.15 K (kcal/mol): -1801.580849036
Atomization enthalpy at 298.15 K (kcal/mol): -1811.65613354
Atomization free energy at 298.15 K (kcal/mol): -1669.3006968181