Molecule SMILES: O=C1CC23CCC2C1O3
Rotational constants A, B, C (GHz): 3.37291, 1.5092, 1.41034
Dipole moment mu (Debye): 3.5409
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 965.4046
Zero-point vibrational energy (Hartree): 0.136449
Internal energy at 0 K (Hartree): -421.730295
Internal energy at 298.15 K (Hartree): -421.723537
Enthalpy at 298.15 K (Hartree): -421.722593
Free energy at 298.15 K (Hartree): -421.761218
Heat capacity at 298.15 K (cal/mol K): 28.111
Atomization energy at 0 K (kcal/mol): -1676.4210414411
Atomization energy at 298.15 K (kcal/mol): -1687.2901248301
Atomization enthalpy at 298.15 K (kcal/mol): -1696.773040838
Atomization free energy at 298.15 K (kcal/mol): -1559.6855421711