Molecule SMILES: O=C1C2OC1C(=C2)C#C
Rotational constants A, B, C (GHz): 3.46901, 1.27819, 1.14762
Dipole moment mu (Debye): 2.0013
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1050.3304
Zero-point vibrational energy (Hartree): 0.08793
Internal energy at 0 K (Hartree): -419.364085
Internal energy at 298.15 K (Hartree): -419.35689
Enthalpy at 298.15 K (Hartree): -419.355946
Free energy at 298.15 K (Hartree): -419.3959
Heat capacity at 298.15 K (cal/mol K): 27.537
Atomization energy at 0 K (kcal/mol): -1447.306210379
Atomization energy at 298.15 K (kcal/mol): -1454.346861359
Atomization enthalpy at 298.15 K (kcal/mol): -1461.457793347
Atomization free energy at 298.15 K (kcal/mol): -1357.872372681