Molecule SMILES: CC(C)C12CC1(C)CO2
Rotational constants A, B, C (GHz): 2.46976, 1.2702, 1.19963
Dipole moment mu (Debye): 1.6664
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1240.8482
Zero-point vibrational energy (Hartree): 0.203701
Internal energy at 0 K (Hartree): -388.265466
Internal energy at 298.15 K (Hartree): -388.255474
Enthalpy at 298.15 K (Hartree): -388.254529
Free energy at 298.15 K (Hartree): -388.299978
Heat capacity at 298.15 K (cal/mol K): 37.813
Atomization energy at 0 K (kcal/mol): -2147.8936535011
Atomization energy at 298.15 K (kcal/mol): -2162.0653167571
Atomization enthalpy at 298.15 K (kcal/mol): -2175.105581286
Atomization free energy at 298.15 K (kcal/mol): -1993.5534223881