Molecule SMILES: CC1=CCC(C1)C#N
Rotational constants A, B, C (GHz): 5.14461, 1.2525, 1.06181
Dipole moment mu (Debye): 4.3281
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1102.3645
Zero-point vibrational energy (Hartree): 0.143071
Internal energy at 0 K (Hartree): -326.767307
Internal energy at 298.15 K (Hartree): -326.759504
Enthalpy at 298.15 K (Hartree): -326.75856
Free energy at 298.15 K (Hartree): -326.799617
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1727.8993697651
Atomization energy at 298.15 K (kcal/mol): -1738.1127062491
Atomization enthalpy at 298.15 K (kcal/mol): -1747.596249766
Atomization free energy at 298.15 K (kcal/mol): -1614.6798034221