Molecule SMILES: O=C1COC2CC2C1
Rotational constants A, B, C (GHz): 4.18786, 1.85666, 1.42006
Dipole moment mu (Debye): 2.3499
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 861.2951
Zero-point vibrational energy (Hartree): 0.131433
Internal energy at 0 K (Hartree): -383.742751
Internal energy at 298.15 K (Hartree): -383.736066
Enthalpy at 298.15 K (Hartree): -383.735122
Free energy at 298.15 K (Hartree): -383.773685
Heat capacity at 298.15 K (cal/mol K): 26.045
Atomization energy at 0 K (kcal/mol): -1588.085344493
Atomization energy at 298.15 K (kcal/mol): -1598.111055786
Atomization enthalpy at 298.15 K (kcal/mol): -1607.001603298
Atomization free energy at 298.15 K (kcal/mol): -1480.483866227