Molecule SMILES: O=C1CC2COC2CO1
Rotational constants A, B, C (GHz): 3.69262, 1.32868, 1.05994
Dipole moment mu (Debye): 3.1268
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1092.9588
Zero-point vibrational energy (Hartree): 0.138145
Internal energy at 0 K (Hartree): -458.981358
Internal energy at 298.15 K (Hartree): -458.974091
Enthalpy at 298.15 K (Hartree): -458.973146
Free energy at 298.15 K (Hartree): -459.013623
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1697.2894807451
Atomization energy at 298.15 K (kcal/mol): -1707.8385345441
Atomization enthalpy at 298.15 K (kcal/mol): -1717.320823043
Atomization free energy at 298.15 K (kcal/mol): -1581.140074881