Molecule SMILES: CC(C)(C#C)C(O)C#C
Rotational constants A, B, C (GHz): 2.59991, 1.22657, 1.04845
Dipole moment mu (Debye): 1.7397
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1223.3711
Zero-point vibrational energy (Hartree): 0.154013
Internal energy at 0 K (Hartree): -385.818787
Internal energy at 298.15 K (Hartree): -385.808025
Enthalpy at 298.15 K (Hartree): -385.807081
Free energy at 298.15 K (Hartree): -385.85371
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -1868.2838007181
Atomization energy at 298.15 K (kcal/mol): -1878.4180710681
Atomization enthalpy at 298.15 K (kcal/mol): -1889.086979086
Atomization free energy at 298.15 K (kcal/mol): -1740.9433993481