Molecule SMILES: CC1(CCC=C1C#N)C
Rotational constants A, B, C (GHz): 2.26563, 1.50589, 1.13847
Dipole moment mu (Debye): 4.3954
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1162.8087
Zero-point vibrational energy (Hartree): 0.170961
Internal energy at 0 K (Hartree): -366.059185
Internal energy at 298.15 K (Hartree): -366.050073
Enthalpy at 298.15 K (Hartree): -366.049129
Free energy at 298.15 K (Hartree): -366.092714
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -2006.8647708051
Atomization energy at 298.15 K (kcal/mol): -2018.9229837491
Atomization enthalpy at 298.15 K (kcal/mol): -2030.184887772
Atomization free energy at 298.15 K (kcal/mol): -1871.9120577561