Molecule SMILES: CC(C)C1OC2C(C)C12
Rotational constants A, B, C (GHz): 2.60173, 1.17266, 1.1151
Dipole moment mu (Debye): 1.4863
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1289.4138
Zero-point vibrational energy (Hartree): 0.20436
Internal energy at 0 K (Hartree): -388.256991
Internal energy at 298.15 K (Hartree): -388.24725
Enthalpy at 298.15 K (Hartree): -388.246306
Free energy at 298.15 K (Hartree): -388.291368
Heat capacity at 298.15 K (cal/mol K): 37.044
Atomization energy at 0 K (kcal/mol): -2142.5755147261
Atomization energy at 298.15 K (kcal/mol): -2156.9046827411
Atomization enthalpy at 298.15 K (kcal/mol): -2169.945574779
Atomization free energy at 298.15 K (kcal/mol): -1988.150569898