Molecule SMILES: O=C1CC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.39157, 1.67939, 1.17538
Dipole moment mu (Debye): 5.9526
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1043.0285
Zero-point vibrational energy (Hartree): 0.124524
Internal energy at 0 K (Hartree): -400.752356
Internal energy at 298.15 K (Hartree): -400.744643
Enthalpy at 298.15 K (Hartree): -400.743699
Free energy at 298.15 K (Hartree): -400.785392
Heat capacity at 298.15 K (cal/mol K): 28.816
Atomization energy at 0 K (kcal/mol): -1678.3361989091
Atomization energy at 298.15 K (kcal/mol): -1687.717458459
Atomization enthalpy at 298.15 K (kcal/mol): -1696.607378462
Atomization free energy at 298.15 K (kcal/mol): -1569.5600237951