Molecule SMILES: CC(O)CC(O)C#C
Rotational constants A, B, C (GHz): 4.16288, 1.11476, 0.91949
Dipole moment mu (Debye): 3.8046
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1248.7336
Zero-point vibrational energy (Hartree): 0.150639
Internal energy at 0 K (Hartree): -384.90269
Internal energy at 298.15 K (Hartree): -384.893255
Enthalpy at 298.15 K (Hartree): -384.892311
Free energy at 298.15 K (Hartree): -384.936773
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -1688.1058865301
Atomization energy at 298.15 K (kcal/mol): -1698.183053561
Atomization enthalpy at 298.15 K (kcal/mol): -1708.259593083
Atomization free energy at 298.15 K (kcal/mol): -1569.109472333