Molecule SMILES: CC#CC1C2OCOC12
Rotational constants A, B, C (GHz): 3.20416, 1.08659, 1.00947
Dipole moment mu (Debye): 0.7353
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1259.5036
Zero-point vibrational energy (Hartree): 0.135187
Internal energy at 0 K (Hartree): -421.771564
Internal energy at 298.15 K (Hartree): -421.762861
Enthalpy at 298.15 K (Hartree): -421.761916
Free energy at 298.15 K (Hartree): -421.806427
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1702.3177103621
Atomization energy at 298.15 K (kcal/mol): -1711.9662887461
Atomization enthalpy at 298.15 K (kcal/mol): -1721.448577245
Atomization free energy at 298.15 K (kcal/mol): -1588.054596552