Molecule SMILES: O=C1CC2COC12C#C
Rotational constants A, B, C (GHz): 2.22625, 1.78757, 1.26492
Dipole moment mu (Debye): 3.6526
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1013.432
Zero-point vibrational energy (Hartree): 0.110521
Internal energy at 0 K (Hartree): -420.565116
Internal energy at 298.15 K (Hartree): -420.557153
Enthalpy at 298.15 K (Hartree): -420.556209
Free energy at 298.15 K (Hartree): -420.597836
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1573.112352244
Atomization energy at 298.15 K (kcal/mol): -1581.4481818001
Atomization enthalpy at 298.15 K (kcal/mol): -1589.7451057981
Atomization free energy at 298.15 K (kcal/mol): -1470.875448419