Molecule SMILES: O=C1OCC1C#CC#C
Rotational constants A, B, C (GHz): 4.44344, 0.74999, 0.6766
Dipole moment mu (Debye): 3.5841
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1563.3588
Zero-point vibrational energy (Hartree): 0.087817
Internal energy at 0 K (Hartree): -419.39027
Internal energy at 298.15 K (Hartree): -419.382062
Enthalpy at 298.15 K (Hartree): -419.381118
Free energy at 298.15 K (Hartree): -419.423989
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1463.737533544
Atomization energy at 298.15 K (kcal/mol): -1470.142517907
Atomization enthalpy at 298.15 K (kcal/mol): -1477.253449895
Atomization free energy at 298.15 K (kcal/mol): -1375.498472982