Molecule SMILES: CC1CC2(CO2)C1(C)C
Rotational constants A, B, C (GHz): 2.35151, 1.40541, 1.19776
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1200.9761
Zero-point vibrational energy (Hartree): 0.20349
Internal energy at 0 K (Hartree): -388.272946
Internal energy at 298.15 K (Hartree): -388.263086
Enthalpy at 298.15 K (Hartree): -388.262142
Free energy at 298.15 K (Hartree): -388.306878
Heat capacity at 298.15 K (cal/mol K): 38.075
Atomization energy at 0 K (kcal/mol): -2152.587420821
Atomization energy at 298.15 K (kcal/mol): -2166.8419152651
Atomization enthalpy at 298.15 K (kcal/mol): -2179.882807303
Atomization free energy at 298.15 K (kcal/mol): -1997.883234488