Molecule SMILES: O=C1OC2(COC12)C#C
Rotational constants A, B, C (GHz): 2.95514, 1.49673, 1.15436
Dipole moment mu (Debye): 4.1379
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1015.5975
Zero-point vibrational energy (Hartree): 0.087695
Internal energy at 0 K (Hartree): -456.51224
Internal energy at 298.15 K (Hartree): -456.504868
Enthalpy at 298.15 K (Hartree): -456.503923
Free energy at 298.15 K (Hartree): -456.544274
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1403.5989535111
Atomization energy at 298.15 K (kcal/mol): -1410.527907889
Atomization enthalpy at 298.15 K (kcal/mol): -1417.638212368
Atomization free energy at 298.15 K (kcal/mol): -1314.0465166121