Molecule SMILES: CC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.63019, 1.34464, 1.19921
Dipole moment mu (Debye): 4.1706
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1034.8645
Zero-point vibrational energy (Hartree): 0.143342
Internal energy at 0 K (Hartree): -326.759399
Internal energy at 298.15 K (Hartree): -326.751737
Enthalpy at 298.15 K (Hartree): -326.750793
Free energy at 298.15 K (Hartree): -326.791669
Heat capacity at 298.15 K (cal/mol K): 28.45
Atomization energy at 0 K (kcal/mol): -1722.937028593
Atomization energy at 298.15 K (kcal/mol): -1733.2388438461
Atomization enthalpy at 298.15 K (kcal/mol): -1742.722387363
Atomization free energy at 298.15 K (kcal/mol): -1609.6923618901