Molecule SMILES: O=CC1CC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.33917, 1.44133, 1.0747
Dipole moment mu (Debye): 3.0949
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1141.1359
Zero-point vibrational energy (Hartree): 0.134512
Internal energy at 0 K (Hartree): -384.629134
Internal energy at 298.15 K (Hartree): -384.620718
Enthalpy at 298.15 K (Hartree): -384.619774
Free energy at 298.15 K (Hartree): -384.662749
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1749.6174562551
Atomization energy at 298.15 K (kcal/mol): -1759.446757231
Atomization enthalpy at 298.15 K (kcal/mol): -1768.929673239
Atomization free energy at 298.15 K (kcal/mol): -1634.827234885