Molecule SMILES: O=C1COC11CC=CC1
Rotational constants A, B, C (GHz): 3.12582, 1.33863, 1.2422
Dipole moment mu (Debye): 1.0683
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1066.6553
Zero-point vibrational energy (Hartree): 0.135493
Internal energy at 0 K (Hartree): -421.835531
Internal energy at 298.15 K (Hartree): -421.827769
Enthalpy at 298.15 K (Hartree): -421.826825
Free energy at 298.15 K (Hartree): -421.868321
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1742.4575785651
Atomization energy at 298.15 K (kcal/mol): -1752.696642918
Atomization enthalpy at 298.15 K (kcal/mol): -1762.179558926
Atomization free energy at 298.15 K (kcal/mol): -1626.893638598