Molecule SMILES: CC(C)C12CC(C1)CO2
Rotational constants A, B, C (GHz): 2.92603, 1.30899, 1.2516
Dipole moment mu (Debye): 1.4154
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1173.5661
Zero-point vibrational energy (Hartree): 0.206368
Internal energy at 0 K (Hartree): -388.283053
Internal energy at 298.15 K (Hartree): -388.274274
Enthalpy at 298.15 K (Hartree): -388.273329
Free energy at 298.15 K (Hartree): -388.316138
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -2158.9296542841
Atomization energy at 298.15 K (kcal/mol): -2173.8624859571
Atomization enthalpy at 298.15 K (kcal/mol): -2186.902750486
Atomization free energy at 298.15 K (kcal/mol): -2003.6939678281