Molecule SMILES: CC1(CC2(C)CO2)CC1
Rotational constants A, B, C (GHz): 2.78705, 1.15275, 0.99495
Dipole moment mu (Debye): 1.7311
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1324.9983
Zero-point vibrational energy (Hartree): 0.203839
Internal energy at 0 K (Hartree): -388.265088
Internal energy at 298.15 K (Hartree): -388.255247
Enthalpy at 298.15 K (Hartree): -388.254302
Free energy at 298.15 K (Hartree): -388.299749
Heat capacity at 298.15 K (cal/mol K): 37.788
Atomization energy at 0 K (kcal/mol): -2147.6564550991
Atomization energy at 298.15 K (kcal/mol): -2161.9228722141
Atomization enthalpy at 298.15 K (kcal/mol): -2174.963136743
Atomization free energy at 298.15 K (kcal/mol): -1993.4097228271