Molecule SMILES: CC(O)C(C#C)C(C)O
Rotational constants A, B, C (GHz): 1.91288, 1.38311, 0.96596
Dipole moment mu (Debye): 1.872
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1317.7403
Zero-point vibrational energy (Hartree): 0.179154
Internal energy at 0 K (Hartree): -424.196821
Internal energy at 298.15 K (Hartree): -424.186061
Enthalpy at 298.15 K (Hartree): -424.185117
Free energy at 298.15 K (Hartree): -424.232376
Heat capacity at 298.15 K (cal/mol K): 40.084
Atomization energy at 0 K (kcal/mol): -1968.4850653471
Atomization energy at 298.15 K (kcal/mol): -1980.397068694
Atomization enthalpy at 298.15 K (kcal/mol): -1992.251968722
Atomization free energy at 298.15 K (kcal/mol): -1827.914264221