Molecule SMILES: C#CC(C=O)(C#C)O
Rotational constants A, B, C (GHz): 2.29155, 1.92477, 1.57238
Dipole moment mu (Debye): 2.8078
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 876.8758
Zero-point vibrational energy (Hartree): 0.078054
Internal energy at 0 K (Hartree): -381.254472
Internal energy at 298.15 K (Hartree): -381.245644
Enthalpy at 298.15 K (Hartree): -381.2447
Free energy at 298.15 K (Hartree): -381.287786
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1282.3711173101
Atomization energy at 298.15 K (kcal/mol): -1287.4978658401
Atomization enthalpy at 298.15 K (kcal/mol): -1294.016429332
Atomization free energy at 298.15 K (kcal/mol): -1203.005034008