Molecule SMILES: OC1(C#C)C2OC2C1=O
Rotational constants A, B, C (GHz): 2.46722, 1.57423, 1.36517
Dipole moment mu (Debye): 2.8311
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 967.6543
Zero-point vibrational energy (Hartree): 0.085351
Internal energy at 0 K (Hartree): -456.479047
Internal energy at 298.15 K (Hartree): -456.470737
Enthalpy at 298.15 K (Hartree): -456.469793
Free energy at 298.15 K (Hartree): -456.511951
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1382.7700472741
Atomization energy at 298.15 K (kcal/mol): -1389.11039821
Atomization enthalpy at 298.15 K (kcal/mol): -1396.221330198
Atomization free energy at 298.15 K (kcal/mol): -1293.763543205