Molecule SMILES: O=CC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.20711, 1.07198, 0.79314
Dipole moment mu (Debye): 2.6159
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1441.2823
Zero-point vibrational energy (Hartree): 0.145933
Internal energy at 0 K (Hartree): -401.956776
Internal energy at 298.15 K (Hartree): -401.947356
Enthalpy at 298.15 K (Hartree): -401.946412
Free energy at 298.15 K (Hartree): -401.992439
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1806.2689687751
Atomization energy at 298.15 K (kcal/mol): -1816.3561759501
Atomization enthalpy at 298.15 K (kcal/mol): -1826.432087963
Atomization free energy at 298.15 K (kcal/mol): -1685.7702980321