Molecule SMILES: O=C1CC(C=CN1)C#N
Rotational constants A, B, C (GHz): 3.41018, 1.17672, 0.90085
Dipole moment mu (Debye): 4.1956
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1201.1404
Zero-point vibrational energy (Hartree): 0.114638
Internal energy at 0 K (Hartree): -416.869812
Internal energy at 298.15 K (Hartree): -416.862098
Enthalpy at 298.15 K (Hartree): -416.861154
Free energy at 298.15 K (Hartree): -416.902426
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1603.4367246691
Atomization energy at 298.15 K (kcal/mol): -1611.9281764571
Atomization enthalpy at 298.15 K (kcal/mol): -1620.225100455
Atomization free energy at 298.15 K (kcal/mol): -1500.7731147241