Molecule SMILES: O=CC1CC=CC2OC12
Rotational constants A, B, C (GHz): 3.28641, 1.29276, 1.03506
Dipole moment mu (Debye): 2.6416
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1134.573
Zero-point vibrational energy (Hartree): 0.136199
Internal energy at 0 K (Hartree): -421.825843
Internal energy at 298.15 K (Hartree): -421.818074
Enthalpy at 298.15 K (Hartree): -421.81713
Free energy at 298.15 K (Hartree): -421.85884
Heat capacity at 298.15 K (cal/mol K): 29.155
Atomization energy at 0 K (kcal/mol): -1736.3782713731
Atomization energy at 298.15 K (kcal/mol): -1746.6129431631
Atomization enthalpy at 298.15 K (kcal/mol): -1756.095859171
Atomization free energy at 298.15 K (kcal/mol): -1620.9442257691