Molecule SMILES: CC1CC2(CO2)C(C)O1
Rotational constants A, B, C (GHz): 2.3254, 1.58669, 1.21794
Dipole moment mu (Debye): 1.9969
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1131.654
Zero-point vibrational energy (Hartree): 0.181527
Internal energy at 0 K (Hartree): -424.222199
Internal energy at 298.15 K (Hartree): -424.213123
Enthalpy at 298.15 K (Hartree): -424.212178
Free energy at 298.15 K (Hartree): -424.256392
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1984.4099887491
Atomization energy at 298.15 K (kcal/mol): -1997.3787172521
Atomization enthalpy at 298.15 K (kcal/mol): -2009.232989771
Atomization free energy at 298.15 K (kcal/mol): -1842.9845203651