Molecule SMILES: O=CC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 2.46822, 1.06821, 0.80653
Dipole moment mu (Debye): 5.3657
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1404.1147
Zero-point vibrational energy (Hartree): 0.145819
Internal energy at 0 K (Hartree): -401.956685
Internal energy at 298.15 K (Hartree): -401.947185
Enthalpy at 298.15 K (Hartree): -401.946241
Free energy at 298.15 K (Hartree): -401.992422
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1806.211865456
Atomization energy at 298.15 K (kcal/mol): -1816.248871911
Atomization enthalpy at 298.15 K (kcal/mol): -1826.324783924
Atomization free energy at 298.15 K (kcal/mol): -1685.759630379