Molecule SMILES: CC1=C(CCC1)C#N
Rotational constants A, B, C (GHz): 3.15369, 1.79329, 1.18167
Dipole moment mu (Debye): 4.5943
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1006.2219
Zero-point vibrational energy (Hartree): 0.143221
Internal energy at 0 K (Hartree): -326.77673
Internal energy at 298.15 K (Hartree): -326.768837
Enthalpy at 298.15 K (Hartree): -326.767893
Free energy at 298.15 K (Hartree): -326.808996
Heat capacity at 298.15 K (cal/mol K): 28.808
Atomization energy at 0 K (kcal/mol): -1733.812387072
Atomization energy at 298.15 K (kcal/mol): -1743.9692477461
Atomization enthalpy at 298.15 K (kcal/mol): -1753.452791263
Atomization free energy at 298.15 K (kcal/mol): -1620.565210333