Molecule SMILES: CCC#CC1(CO)CO1
Rotational constants A, B, C (GHz): 2.64757, 0.84339, 0.70753
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1666.297
Zero-point vibrational energy (Hartree): 0.15658
Internal energy at 0 K (Hartree): -422.973745
Internal energy at 298.15 K (Hartree): -422.963413
Enthalpy at 298.15 K (Hartree): -422.962468
Free energy at 298.15 K (Hartree): -423.011905
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -1828.8454875771
Atomization energy at 298.15 K (kcal/mol): -1839.2489592881
Atomization enthalpy at 298.15 K (kcal/mol): -1849.917239797
Atomization free energy at 298.15 K (kcal/mol): -1703.2803091681