Molecule SMILES: CC1OC2CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.75676, 1.60624, 1.23493
Dipole moment mu (Debye): 2.3268
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1057.231
Zero-point vibrational energy (Hartree): 0.15861
Internal energy at 0 K (Hartree): -422.971952
Internal energy at 298.15 K (Hartree): -422.963987
Enthalpy at 298.15 K (Hartree): -422.963042
Free energy at 298.15 K (Hartree): -423.004437
Heat capacity at 298.15 K (cal/mol K): 31.082
Atomization energy at 0 K (kcal/mol): -1827.7203639401
Atomization energy at 298.15 K (kcal/mol): -1839.609149454
Atomization enthalpy at 298.15 K (kcal/mol): -1850.277429963
Atomization free energy at 298.15 K (kcal/mol): -1698.594071956