Molecule SMILES: CC1(C)CCC2(CO2)C1
Rotational constants A, B, C (GHz): 3.02141, 1.19157, 1.13467
Dipole moment mu (Debye): 1.7112
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1237.3698
Zero-point vibrational energy (Hartree): 0.205243
Internal energy at 0 K (Hartree): -388.297096
Internal energy at 298.15 K (Hartree): -388.287896
Enthalpy at 298.15 K (Hartree): -388.286952
Free energy at 298.15 K (Hartree): -388.330622
Heat capacity at 298.15 K (cal/mol K): 36.347
Atomization energy at 0 K (kcal/mol): -2167.7417631711
Atomization energy at 298.15 K (kcal/mol): -2182.4104135551
Atomization enthalpy at 298.15 K (kcal/mol): -2195.451305593
Atomization free energy at 298.15 K (kcal/mol): -2012.7828081841