Molecule SMILES: OC1C(OC1C#C)C=O
Rotational constants A, B, C (GHz): 3.5568, 1.09445, 0.91353
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1224.8221
Zero-point vibrational energy (Hartree): 0.109162
Internal energy at 0 K (Hartree): -457.701382
Internal energy at 298.15 K (Hartree): -457.692497
Enthalpy at 298.15 K (Hartree): -457.691553
Free energy at 298.15 K (Hartree): -457.735832
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1521.9446408751
Atomization energy at 298.15 K (kcal/mol): -1529.701279624
Atomization enthalpy at 298.15 K (kcal/mol): -1537.998203622
Atomization free energy at 298.15 K (kcal/mol): -1420.537303948