Molecule SMILES: CC#CC1OCCC1=O
Rotational constants A, B, C (GHz): 2.66733, 1.07534, 0.8989
Dipole moment mu (Debye): 2.2048
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1358.0394
Zero-point vibrational energy (Hartree): 0.134399
Internal energy at 0 K (Hartree): -421.820087
Internal energy at 298.15 K (Hartree): -421.81085
Enthalpy at 298.15 K (Hartree): -421.809905
Free energy at 298.15 K (Hartree): -421.856699
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1732.7663295691
Atomization energy at 298.15 K (kcal/mol): -1742.0798181471
Atomization enthalpy at 298.15 K (kcal/mol): -1751.5621066461
Atomization free energy at 298.15 K (kcal/mol): -1619.600729