Molecule SMILES: CC1CCC=C1C#N
Rotational constants A, B, C (GHz): 3.26551, 1.77147, 1.20638
Dipole moment mu (Debye): 4.4381
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 991.1301
Zero-point vibrational energy (Hartree): 0.143462
Internal energy at 0 K (Hartree): -326.769062
Internal energy at 298.15 K (Hartree): -326.761371
Enthalpy at 298.15 K (Hartree): -326.760427
Free energy at 298.15 K (Hartree): -326.801123
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1729.0006480601
Atomization energy at 298.15 K (kcal/mol): -1739.2842655521
Atomization enthalpy at 298.15 K (kcal/mol): -1748.767809069
Atomization free energy at 298.15 K (kcal/mol): -1615.6248319761