Molecule SMILES: O=C1C=CC2OC12C#C
Rotational constants A, B, C (GHz): 2.79595, 1.70274, 1.20789
Dipole moment mu (Debye): 3.348
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0805
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 978.4973
Zero-point vibrational energy (Hartree): 0.087727
Internal energy at 0 K (Hartree): -419.383739
Internal energy at 298.15 K (Hartree): -419.376358
Enthalpy at 298.15 K (Hartree): -419.375414
Free energy at 298.15 K (Hartree): -419.415567
Heat capacity at 298.15 K (cal/mol K): 28.026
Atomization energy at 0 K (kcal/mol): -1459.639272265
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): -1370.2135921841