Molecule SMILES: O=C1CC2C(OC12)C#C
Rotational constants A, B, C (GHz): 5.38207, 1.03229, 0.9417
Dipole moment mu (Debye): 3.5333
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1196.5726
Zero-point vibrational energy (Hartree): 0.110697
Internal energy at 0 K (Hartree): -420.561595
Internal energy at 298.15 K (Hartree): -420.553743
Enthalpy at 298.15 K (Hartree): -420.552799
Free energy at 298.15 K (Hartree): -420.594448
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1570.9028930551
Atomization energy at 298.15 K (kcal/mol): -1579.3083761101
Atomization enthalpy at 298.15 K (kcal/mol): -1587.605300108
Atomization free energy at 298.15 K (kcal/mol): -1468.749447927