Molecule SMILES: OCC(=O)C#CC1CO1
Rotational constants A, B, C (GHz): 5.07743, 0.60231, 0.56028
Dipole moment mu (Debye): 3.6117
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0727
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1883.3479
Zero-point vibrational energy (Hartree): 0.10963
Internal energy at 0 K (Hartree): -457.712481
Internal energy at 298.15 K (Hartree): -457.703182
Enthalpy at 298.15 K (Hartree): -457.702238
Free energy at 298.15 K (Hartree): -457.748641
Heat capacity at 298.15 K (cal/mol K): 31.549
Atomization energy at 0 K (kcal/mol): -1528.9093632661
Atomization energy at 298.15 K (kcal/mol): -1536.4062132891
Atomization enthalpy at 298.15 K (kcal/mol): -1544.703137287
Atomization free energy at 298.15 K (kcal/mol): -1428.5750667291