Molecule SMILES: CC12CCOCC1O2
Rotational constants A, B, C (GHz): 3.56764, 1.95448, 1.55307
Dipole moment mu (Debye): 1.3134
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 874.2386
Zero-point vibrational energy (Hartree): 0.1546
Internal energy at 0 K (Hartree): -384.934834
Internal energy at 298.15 K (Hartree): -384.927544
Enthalpy at 298.15 K (Hartree): -384.9266
Free energy at 298.15 K (Hartree): -384.96598
Heat capacity at 298.15 K (cal/mol K): 28.365
Atomization energy at 0 K (kcal/mol): -1708.2765358261
Atomization energy at 298.15 K (kcal/mol): -1719.6997096621
Atomization enthalpy at 298.15 K (kcal/mol): -1729.776249184
Atomization free energy at 298.15 K (kcal/mol): -1587.437127696