Molecule SMILES: O=C1COC2CCC2C1
Rotational constants A, B, C (GHz): 3.38199, 1.35424, 1.05665
Dipole moment mu (Debye): 2.6056
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1137.2586
Zero-point vibrational energy (Hartree): 0.16052
Internal energy at 0 K (Hartree): -423.03877
Internal energy at 298.15 K (Hartree): -423.031027
Enthalpy at 298.15 K (Hartree): -423.030083
Free energy at 298.15 K (Hartree): -423.071585
Heat capacity at 298.15 K (cal/mol K): 30.03
Atomization energy at 0 K (kcal/mol): -1869.6492603021
Atomization energy at 298.15 K (kcal/mol): -1881.677352814
Atomization enthalpy at 298.15 K (kcal/mol): -1892.346260832
Atomization free energy at 298.15 K (kcal/mol): -1740.7300462881