Molecule SMILES: CC1C(C)C2(CO2)C1C
Rotational constants A, B, C (GHz): 1.88513, 1.83734, 1.16147
Dipole moment mu (Debye): 1.6203
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1188.2306
Zero-point vibrational energy (Hartree): 0.203988
Internal energy at 0 K (Hartree): -388.27023
Internal energy at 298.15 K (Hartree): -388.260306
Enthalpy at 298.15 K (Hartree): -388.259362
Free energy at 298.15 K (Hartree): -388.304535
Heat capacity at 298.15 K (cal/mol K): 37.637
Atomization energy at 0 K (kcal/mol): -2150.8831063771
Atomization energy at 298.15 K (kcal/mol): -2165.0974402451
Atomization enthalpy at 298.15 K (kcal/mol): -2178.138332283
Atomization free energy at 298.15 K (kcal/mol): -1996.4129809011