Molecule SMILES: OC1C2CC3(CO3)C12O
Rotational constants A, B, C (GHz): 2.29793, 1.67859, 1.42833
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 990.7293
Zero-point vibrational energy (Hartree): 0.133938
Internal energy at 0 K (Hartree): -458.89598
Internal energy at 298.15 K (Hartree): -458.88741
Enthalpy at 298.15 K (Hartree): -458.886466
Free energy at 298.15 K (Hartree): -458.928894
Heat capacity at 298.15 K (cal/mol K): 32.448
Atomization energy at 0 K (kcal/mol): -1643.7140173431
Atomization energy at 298.15 K (kcal/mol): -1653.4454269151
Atomization enthalpy at 298.15 K (kcal/mol): -1662.928342923
Atomization free energy at 298.15 K (kcal/mol): -1527.9718648201