Molecule SMILES: O=CC1(CC1C#C)C#C
Rotational constants A, B, C (GHz): 2.72111, 1.26469, 1.04701
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1158.7255
Zero-point vibrational energy (Hartree): 0.108412
Internal energy at 0 K (Hartree): -383.416876
Internal energy at 298.15 K (Hartree): -383.407747
Enthalpy at 298.15 K (Hartree): -383.406802
Free energy at 298.15 K (Hartree): -383.450611
Heat capacity at 298.15 K (cal/mol K): 33.558
Atomization energy at 0 K (kcal/mol): -1616.7662708471
Atomization energy at 298.15 K (kcal/mol): -1624.371052418
Atomization enthalpy at 298.15 K (kcal/mol): -1632.667348907
Atomization free energy at 298.15 K (kcal/mol): -1515.4223123291