Molecule SMILES: O=CCC1=CCC2OC12
Rotational constants A, B, C (GHz): 4.04537, 0.94389, 0.85656
Dipole moment mu (Debye): 1.8058
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1339.5211
Zero-point vibrational energy (Hartree): 0.134882
Internal energy at 0 K (Hartree): -421.820824
Internal energy at 298.15 K (Hartree): -421.81269
Enthalpy at 298.15 K (Hartree): -421.811745
Free energy at 298.15 K (Hartree): -421.854846
Heat capacity at 298.15 K (cal/mol K): 29.695
Atomization energy at 0 K (kcal/mol): -1733.2288037021
Atomization energy at 298.15 K (kcal/mol): -1743.234434707
Atomization enthalpy at 298.15 K (kcal/mol): -1752.716723206
Atomization free energy at 298.15 K (kcal/mol): -1618.437954823