Molecule SMILES: CC1C23CC=CC12CO3
Rotational constants A, B, C (GHz): 2.28906, 1.97375, 1.58547
Dipole moment mu (Debye): 1.6227
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 958.9689
Zero-point vibrational energy (Hartree): 0.160261
Internal energy at 0 K (Hartree): -385.840119
Internal energy at 298.15 K (Hartree): -385.832618
Enthalpy at 298.15 K (Hartree): -385.831674
Free energy at 298.15 K (Hartree): -385.871505
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1881.6698227061
Atomization energy at 298.15 K (kcal/mol): -1893.8503999051
Atomization enthalpy at 298.15 K (kcal/mol): -1904.519307923
Atomization free energy at 298.15 K (kcal/mol): -1752.1099220031