Molecule SMILES: CC1=CC23CC1C2CO3
Rotational constants A, B, C (GHz): 3.31338, 1.47741, 1.34181
Dipole moment mu (Debye): 2.1541
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1036.3974
Zero-point vibrational energy (Hartree): 0.159426
Internal energy at 0 K (Hartree): -385.764564
Internal energy at 298.15 K (Hartree): -385.757208
Enthalpy at 298.15 K (Hartree): -385.756263
Free energy at 298.15 K (Hartree): -385.795901
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1834.2583802111
Atomization energy at 298.15 K (kcal/mol): -1846.5299462151
Atomization enthalpy at 298.15 K (kcal/mol): -1857.198226724
Atomization free energy at 298.15 K (kcal/mol): -1704.6677315671