Molecule SMILES: C#CC(=O)OCCCO
Rotational constants A, B, C (GHz): 5.42325, 0.56839, 0.51946
Dipole moment mu (Debye): 1.405
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 2009.8841
Zero-point vibrational energy (Hartree): 0.132632
Internal energy at 0 K (Hartree): -458.945513
Internal energy at 298.15 K (Hartree): -458.935241
Enthalpy at 298.15 K (Hartree): -458.934297
Free energy at 298.15 K (Hartree): -458.982393
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1674.7964206401
Atomization energy at 298.15 K (kcal/mol): -1683.459809894
Atomization enthalpy at 298.15 K (kcal/mol): -1692.942725902
Atomization free energy at 298.15 K (kcal/mol): -1561.542968811