Molecule SMILES: CC(CC(=O)C#C)C#C
Rotational constants A, B, C (GHz): 3.40206, 0.83721, 0.73175
Dipole moment mu (Debye): 2.4734
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1530.9617
Zero-point vibrational energy (Hartree): 0.131281
Internal energy at 0 K (Hartree): -384.638646
Internal energy at 298.15 K (Hartree): -384.628494
Enthalpy at 298.15 K (Hartree): -384.62755
Free energy at 298.15 K (Hartree): -384.674461
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -1755.586321863
Atomization energy at 298.15 K (kcal/mol): -1764.326267215
Atomization enthalpy at 298.15 K (kcal/mol): -1773.809183223
Atomization free energy at 298.15 K (kcal/mol): -1642.1766202931