Molecule SMILES: CC1C(C)C2(CO2)C1O
Rotational constants A, B, C (GHz): 1.94279, 1.87786, 1.20258
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1122.9586
Zero-point vibrational energy (Hartree): 0.18094
Internal energy at 0 K (Hartree): -424.198428
Internal energy at 298.15 K (Hartree): -424.18897
Enthalpy at 298.15 K (Hartree): -424.188026
Free energy at 298.15 K (Hartree): -424.232205
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -1969.49347231
Atomization energy at 298.15 K (kcal/mol): -1982.2224923751
Atomization enthalpy at 298.15 K (kcal/mol): -1994.077392403
Atomization free energy at 298.15 K (kcal/mol): -1827.8069601821