Molecule SMILES: CC1CC2C(C1)C2C#C
Rotational constants A, B, C (GHz): 2.49111, 1.3726, 1.16655
Dipole moment mu (Debye): 0.7784
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1182.2415
Zero-point vibrational energy (Hartree): 0.183014
Internal energy at 0 K (Hartree): -349.93087
Internal energy at 298.15 K (Hartree): -349.922148
Enthalpy at 298.15 K (Hartree): -349.921204
Free energy at 298.15 K (Hartree): -349.963951
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -2074.9501248141
Atomization energy at 298.15 K (kcal/mol): -2088.1422465211
Atomization enthalpy at 298.15 K (kcal/mol): -2099.997146549
Atomization free energy at 298.15 K (kcal/mol): -1933.3389137661