Molecule SMILES: CC12COC(C)(CO1)C2
Rotational constants A, B, C (GHz): 3.07672, 1.48475, 1.37218
Dipole moment mu (Debye): 1.4024
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1061.8051
Zero-point vibrational energy (Hartree): 0.182714
Internal energy at 0 K (Hartree): -424.245615
Internal energy at 298.15 K (Hartree): -424.237307
Enthalpy at 298.15 K (Hartree): -424.236362
Free energy at 298.15 K (Hartree): -424.277671
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1999.1037394931
Atomization energy at 298.15 K (kcal/mol): -2012.554394908
Atomization enthalpy at 298.15 K (kcal/mol): -2024.408667427
Atomization free energy at 298.15 K (kcal/mol): -1856.337284376