Molecule SMILES: CC(C#N)C1CCC=C1
Rotational constants A, B, C (GHz): 3.01958, 1.13238, 0.85979
Dipole moment mu (Debye): 4.1647
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1349.2097
Zero-point vibrational energy (Hartree): 0.171872
Internal energy at 0 K (Hartree): -366.048185
Internal energy at 298.15 K (Hartree): -366.039262
Enthalpy at 298.15 K (Hartree): -366.038318
Free energy at 298.15 K (Hartree): -366.082153
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1999.962171805
Atomization energy at 298.15 K (kcal/mol): -2012.1389839501
Atomization enthalpy at 298.15 K (kcal/mol): -2023.400887973
Atomization free energy at 298.15 K (kcal/mol): -1865.284935207