Molecule SMILES: C#CC(=O)OCCO
Rotational constants A, B, C (GHz): 4.23045, 1.09154, 0.9083
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 61.99
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1211.0984
Zero-point vibrational energy (Hartree): 0.104619
Internal energy at 0 K (Hartree): -419.659326
Internal energy at 298.15 K (Hartree): -419.650697
Enthalpy at 298.15 K (Hartree): -419.649753
Free energy at 298.15 K (Hartree): -419.693603
Heat capacity at 298.15 K (cal/mol K): 29.603
Atomization energy at 0 K (kcal/mol): -1399.4021733191
Atomization energy at 298.15 K (kcal/mol): -1406.430274119
Atomization enthalpy at 298.15 K (kcal/mol): -1414.134829621
Atomization free energy at 298.15 K (kcal/mol): -1307.01339574