Molecule SMILES: CCC(C)(O)C#C
Rotational constants A, B, C (GHz): 4.01944, 1.84116, 1.71261
Dipole moment mu (Debye): 1.1577
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 834.2194
Zero-point vibrational energy (Hartree): 0.144853
Internal energy at 0 K (Hartree): -309.689486
Internal energy at 298.15 K (Hartree): -309.680724
Enthalpy at 298.15 K (Hartree): -309.679779
Free energy at 298.15 K (Hartree): -309.721766
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1594.842361405
Atomization energy at 298.15 K (kcal/mol): -1604.453289249
Atomization enthalpy at 298.15 K (kcal/mol): -1613.936832766
Atomization free energy at 298.15 K (kcal/mol): -1484.097690558