Molecule SMILES: CCC1=CCC(C1)C#N
Rotational constants A, B, C (GHz): 3.47052, 0.90913, 0.77911
Dipole moment mu (Debye): 4.3623
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1498.2991
Zero-point vibrational energy (Hartree): 0.171788
Internal energy at 0 K (Hartree): -366.054425
Internal energy at 298.15 K (Hartree): -366.04533
Enthalpy at 298.15 K (Hartree): -366.044386
Free energy at 298.15 K (Hartree): -366.088869
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -2003.877827965
Atomization energy at 298.15 K (kcal/mol): -2015.9467085621
Atomization enthalpy at 298.15 K (kcal/mol): -2027.208612585
Atomization free energy at 298.15 K (kcal/mol): -1869.4992856511