Molecule SMILES: CC(C)C1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.48903, 1.32287, 1.06463
Dipole moment mu (Debye): 2.4275
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1235.8485
Zero-point vibrational energy (Hartree): 0.180202
Internal energy at 0 K (Hartree): -424.184677
Internal energy at 298.15 K (Hartree): -424.174971
Enthalpy at 298.15 K (Hartree): -424.174027
Free energy at 298.15 K (Hartree): -424.220083
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1960.8645960511
Atomization energy at 298.15 K (kcal/mol): -1973.4379938841
Atomization enthalpy at 298.15 K (kcal/mol): -1985.2928939121
Atomization free energy at 298.15 K (kcal/mol): -1820.200296084