Molecule SMILES: CCC1(C)CC2(CO2)C1
Rotational constants A, B, C (GHz): 3.48028, 0.97605, 0.9199
Dipole moment mu (Debye): 1.8891
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1409.0478
Zero-point vibrational energy (Hartree): 0.204024
Internal energy at 0 K (Hartree): -388.269629
Internal energy at 298.15 K (Hartree): -388.25998
Enthalpy at 298.15 K (Hartree): -388.259036
Free energy at 298.15 K (Hartree): -388.303932
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -2150.5059734681
Atomization energy at 298.15 K (kcal/mol): -2164.8928723111
Atomization enthalpy at 298.15 K (kcal/mol): -2177.933764349
Atomization free energy at 298.15 K (kcal/mol): -1996.034592974