Molecule SMILES: CC1(CCC=C1)C#N
Rotational constants A, B, C (GHz): 3.06738, 1.78836, 1.59727
Dipole moment mu (Debye): 4.0785
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 899.016
Zero-point vibrational energy (Hartree): 0.143005
Internal energy at 0 K (Hartree): -326.760014
Internal energy at 298.15 K (Hartree): -326.752308
Enthalpy at 298.15 K (Hartree): -326.751364
Free energy at 298.15 K (Hartree): -326.791962
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1723.3229466281
Atomization energy at 298.15 K (kcal/mol): -1733.5971514851
Atomization enthalpy at 298.15 K (kcal/mol): -1743.080695002
Atomization free energy at 298.15 K (kcal/mol): -1609.8762220271