Molecule SMILES: CC1CCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.92205, 1.25994, 1.05485
Dipole moment mu (Debye): 4.6174
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1110.2317
Zero-point vibrational energy (Hartree): 0.143406
Internal energy at 0 K (Hartree): -326.768656
Internal energy at 298.15 K (Hartree): -326.760928
Enthalpy at 298.15 K (Hartree): -326.759984
Free energy at 298.15 K (Hartree): -326.800809
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1728.7458794061
Atomization energy at 298.15 K (kcal/mol): -1739.006279065
Atomization enthalpy at 298.15 K (kcal/mol): -1748.489822582
Atomization free energy at 298.15 K (kcal/mol): -1615.4277941501