Molecule SMILES: O=C1C=CC2(OC12)C#C
Rotational constants A, B, C (GHz): 4.20301, 1.21657, 1.09063
Dipole moment mu (Debye): 3.2292
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1067.6591
Zero-point vibrational energy (Hartree): 0.08767
Internal energy at 0 K (Hartree): -419.383714
Internal energy at 298.15 K (Hartree): -419.376358
Enthalpy at 298.15 K (Hartree): -419.375414
Free energy at 298.15 K (Hartree): -419.415545
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1459.6235845401
Atomization energy at 298.15 K (kcal/mol): -1466.563206571
Atomization enthalpy at 298.15 K (kcal/mol): -1473.674138559
Atomization free energy at 298.15 K (kcal/mol): -1370.199786986