Molecule SMILES: CC(C)C12COC1C2C
Rotational constants A, B, C (GHz): 2.50838, 1.28811, 1.05541
Dipole moment mu (Debye): 1.8296
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1283.1421
Zero-point vibrational energy (Hartree): 0.20422
Internal energy at 0 K (Hartree): -388.256537
Internal energy at 298.15 K (Hartree): -388.24665
Enthalpy at 298.15 K (Hartree): -388.245706
Free energy at 298.15 K (Hartree): -388.29122
Heat capacity at 298.15 K (cal/mol K): 37.289
Atomization energy at 0 K (kcal/mol): -2142.29062564
Atomization energy at 298.15 K (kcal/mol): -2156.5281773411
Atomization enthalpy at 298.15 K (kcal/mol): -2169.569069379
Atomization free energy at 298.15 K (kcal/mol): -1988.0576985661