Molecule SMILES: CC#CCC1OCC1=O
Rotational constants A, B, C (GHz): 4.64173, 0.71375, 0.64183
Dipole moment mu (Debye): 1.2941
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1718.7041
Zero-point vibrational energy (Hartree): 0.132795
Internal energy at 0 K (Hartree): -421.796023
Internal energy at 298.15 K (Hartree): -421.786283
Enthalpy at 298.15 K (Hartree): -421.785339
Free energy at 298.15 K (Hartree): -421.833066
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1717.6659529931
Atomization energy at 298.15 K (kcal/mol): -1726.6638045441
Atomization enthalpy at 298.15 K (kcal/mol): -1736.1467205521
Atomization free energy at 298.15 K (kcal/mol): -1604.770808803