Molecule SMILES: C1OC2C3CC12OCO3
Rotational constants A, B, C (GHz): 2.96079, 1.849, 1.67849
Dipole moment mu (Debye): 1.7936
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 870.7553
Zero-point vibrational energy (Hartree): 0.136972
Internal energy at 0 K (Hartree): -458.829576
Internal energy at 298.15 K (Hartree): -458.823045
Enthalpy at 298.15 K (Hartree): -458.8221
Free energy at 298.15 K (Hartree): -458.860055
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1602.0449097071
Atomization energy at 298.15 K (kcal/mol): -1613.0558101301
Atomization enthalpy at 298.15 K (kcal/mol): -1622.538098629
Atomization free energy at 298.15 K (kcal/mol): -1484.7747727691