Molecule SMILES: CC1C2C=CC3(CO3)C12
Rotational constants A, B, C (GHz): 2.71993, 1.60205, 1.36408
Dipole moment mu (Debye): 1.7424
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1029.7562
Zero-point vibrational energy (Hartree): 0.159669
Internal energy at 0 K (Hartree): -385.865661
Internal energy at 298.15 K (Hartree): -385.857835
Enthalpy at 298.15 K (Hartree): -385.85689
Free energy at 298.15 K (Hartree): -385.897725
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1897.6976575841
Atomization energy at 298.15 K (kcal/mol): -1909.6742943581
Atomization enthalpy at 298.15 K (kcal/mol): -1920.342574867
Atomization free energy at 298.15 K (kcal/mol): -1768.5632079831