Molecule SMILES: C1C2CC3OCC2C1O3
Rotational constants A, B, C (GHz): 2.78743, 1.95853, 1.86456
Dipole moment mu (Debye): 2.2882
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 864.7784
Zero-point vibrational energy (Hartree): 0.163774
Internal energy at 0 K (Hartree): -423.027381
Internal energy at 298.15 K (Hartree): -423.021158
Enthalpy at 298.15 K (Hartree): -423.020214
Free energy at 298.15 K (Hartree): -423.057606
Heat capacity at 298.15 K (cal/mol K): 26.737
Atomization energy at 0 K (kcal/mol): -1862.5025603011
Atomization energy at 298.15 K (kcal/mol): -1875.484466493
Atomization enthalpy at 298.15 K (kcal/mol): -1886.1533745111
Atomization free energy at 298.15 K (kcal/mol): -1731.9580979771