Molecule SMILES: O=CC1CC1C#CC#C
Rotational constants A, B, C (GHz): 3.11379, 0.78686, 0.65838
Dipole moment mu (Debye): 2.8424
Isotropic polarizability alpha (Bohr^3): 91.38
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1625.599
Zero-point vibrational energy (Hartree): 0.10994
Internal energy at 0 K (Hartree): -383.433183
Internal energy at 298.15 K (Hartree): -383.424235
Enthalpy at 298.15 K (Hartree): -383.423291
Free energy at 298.15 K (Hartree): -383.467648
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -1626.99906011
Atomization energy at 298.15 K (kcal/mol): -1634.7174208101
Atomization enthalpy at 298.15 K (kcal/mol): -1643.014344808
Atomization free energy at 298.15 K (kcal/mol): -1526.113183162