Molecule SMILES: CC(C)C12CC(O1)C2C
Rotational constants A, B, C (GHz): 2.4147, 1.36409, 1.17229
Dipole moment mu (Debye): 1.6848
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1224.8929
Zero-point vibrational energy (Hartree): 0.203869
Internal energy at 0 K (Hartree): -388.240709
Internal energy at 298.15 K (Hartree): -388.231035
Enthalpy at 298.15 K (Hartree): -388.230091
Free energy at 298.15 K (Hartree): -388.274901
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2132.358413188
Atomization energy at 298.15 K (kcal/mol): -2146.7296243061
Atomization enthalpy at 298.15 K (kcal/mol): -2159.770516344
Atomization free energy at 298.15 K (kcal/mol): -1977.8173791951