Molecule SMILES: O=CCC1=CC2OC2C1
Rotational constants A, B, C (GHz): 4.76909, 0.91103, 0.83554
Dipole moment mu (Debye): 1.9317
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1345.7427
Zero-point vibrational energy (Hartree): 0.134981
Internal energy at 0 K (Hartree): -421.822097
Internal energy at 298.15 K (Hartree): -421.813976
Enthalpy at 298.15 K (Hartree): -421.813032
Free energy at 298.15 K (Hartree): -421.85643
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1734.0276226591
Atomization energy at 298.15 K (kcal/mol): -1744.0414112811
Atomization enthalpy at 298.15 K (kcal/mol): -1753.524327289
Atomization free energy at 298.15 K (kcal/mol): -1619.431929079