Molecule SMILES: CCC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.05496, 0.86588, 0.81828
Dipole moment mu (Debye): 4.2638
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1477.33
Zero-point vibrational energy (Hartree): 0.171852
Internal energy at 0 K (Hartree): -366.047162
Internal energy at 298.15 K (Hartree): -366.03816
Enthalpy at 298.15 K (Hartree): -366.037216
Free energy at 298.15 K (Hartree): -366.081551
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1999.3202300981
Atomization energy at 298.15 K (kcal/mol): -2011.4474690321
Atomization enthalpy at 298.15 K (kcal/mol): -2022.709373055
Atomization free energy at 298.15 K (kcal/mol): -1864.9071747891