Molecule SMILES: O=C1C2OC1C2CC#C
Rotational constants A, B, C (GHz): 3.35539, 1.08451, 0.97746
Dipole moment mu (Debye): 2.5476
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1206.3917
Zero-point vibrational energy (Hartree): 0.110156
Internal energy at 0 K (Hartree): -420.525517
Internal energy at 298.15 K (Hartree): -420.517472
Enthalpy at 298.15 K (Hartree): -420.516528
Free energy at 298.15 K (Hartree): -420.558794
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1548.263623353
Atomization energy at 298.15 K (kcal/mol): -1556.547997171
Atomization enthalpy at 298.15 K (kcal/mol): -1564.844921169
Atomization free energy at 298.15 K (kcal/mol): -1446.376242041