Molecule SMILES: CC1CCC(C)=C1C#N
Rotational constants A, B, C (GHz): 1.87888, 1.74383, 0.95207
Dipole moment mu (Debye): 4.4903
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1262.0281
Zero-point vibrational energy (Hartree): 0.171071
Internal energy at 0 K (Hartree): -366.067584
Internal energy at 298.15 K (Hartree): -366.058245
Enthalpy at 298.15 K (Hartree): -366.057301
Free energy at 298.15 K (Hartree): -366.101622
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -2012.1352188961
Atomization energy at 298.15 K (kcal/mol): -2024.0509872971
Atomization enthalpy at 298.15 K (kcal/mol): -2035.31289132
Atomization free energy at 298.15 K (kcal/mol): -1877.5019079281