Molecule SMILES: OC1C2OC1C2CC#C
Rotational constants A, B, C (GHz): 4.02463, 0.936, 0.90117
Dipole moment mu (Debye): 1.4588
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1316.7226
Zero-point vibrational energy (Hartree): 0.134395
Internal energy at 0 K (Hartree): -421.712628
Internal energy at 298.15 K (Hartree): -421.704446
Enthalpy at 298.15 K (Hartree): -421.703502
Free energy at 298.15 K (Hartree): -421.74599
Heat capacity at 298.15 K (cal/mol K): 31.568
Atomization energy at 0 K (kcal/mol): -1665.3348399381
Atomization energy at 298.15 K (kcal/mol): -1675.3103505111
Atomization enthalpy at 298.15 K (kcal/mol): -1684.793266519
Atomization free energy at 298.15 K (kcal/mol): -1550.129835119