Molecule SMILES: C#CCN1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.11859, 1.12376, 1.05619
Dipole moment mu (Debye): 1.3604
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1180.3722
Zero-point vibrational energy (Hartree): 0.147381
Internal energy at 0 K (Hartree): -364.705866
Internal energy at 298.15 K (Hartree): -364.698155
Enthalpy at 298.15 K (Hartree): -364.697211
Free energy at 298.15 K (Hartree): -364.738218
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1785.496538348
Atomization energy at 298.15 K (kcal/mol): -1796.656785913
Atomization enthalpy at 298.15 K (kcal/mol): -1806.732697926
Atomization free energy at 298.15 K (kcal/mol): -1663.176208978