Molecule SMILES: O=CC#CC1OCC1=O
Rotational constants A, B, C (GHz): 3.85162, 0.75191, 0.6792
Dipole moment mu (Debye): 2.9566
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0768
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1568.7747
Zero-point vibrational energy (Hartree): 0.085947
Internal energy at 0 K (Hartree): -456.52023
Internal energy at 298.15 K (Hartree): -456.511566
Enthalpy at 298.15 K (Hartree): -456.510622
Free energy at 298.15 K (Hartree): -456.555457
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1408.6127504211
Atomization energy at 298.15 K (kcal/mol): -1414.730963171
Atomization enthalpy at 298.15 K (kcal/mol): -1421.841895159
Atomization free energy at 298.15 K (kcal/mol): -1321.063949759