Molecule SMILES: OCC1(OCC1=O)C#C
Rotational constants A, B, C (GHz): 2.03117, 1.52203, 1.21944
Dipole moment mu (Debye): 1.5138
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1083.0774
Zero-point vibrational energy (Hartree): 0.10905
Internal energy at 0 K (Hartree): -457.707989
Internal energy at 298.15 K (Hartree): -457.698979
Enthalpy at 298.15 K (Hartree): -457.698035
Free energy at 298.15 K (Hartree): -457.742091
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1526.0905928381
Atomization energy at 298.15 K (kcal/mol): -1533.768792962
Atomization enthalpy at 298.15 K (kcal/mol): -1542.06571696
Atomization free energy at 298.15 K (kcal/mol): -1424.464882779