Molecule SMILES: CC(C#C)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.78543, 1.28975, 1.02716
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1184.9168
Zero-point vibrational energy (Hartree): 0.131684
Internal energy at 0 K (Hartree): -384.596576
Internal energy at 298.15 K (Hartree): -384.587007
Enthalpy at 298.15 K (Hartree): -384.586063
Free energy at 298.15 K (Hartree): -384.630828
Heat capacity at 298.15 K (cal/mol K): 35.564
Atomization energy at 0 K (kcal/mol): -1729.1870182331
Atomization energy at 298.15 K (kcal/mol): -1738.2928013321
Atomization enthalpy at 298.15 K (kcal/mol): -1747.77571734
Atomization free energy at 298.15 K (kcal/mol): -1614.7965200961