Molecule SMILES: CC1COC11C2CC1O2
Rotational constants A, B, C (GHz): 2.98821, 1.55932, 1.22309
Dipole moment mu (Debye): 3.5347
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1061.5086
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -422.934006
Internal energy at 298.15 K (Hartree): -422.926116
Enthalpy at 298.15 K (Hartree): -422.925172
Free energy at 298.15 K (Hartree): -422.966565
Heat capacity at 298.15 K (cal/mol K): 30.675
Atomization energy at 0 K (kcal/mol): -1803.9089074261
Atomization energy at 298.15 K (kcal/mol): -1815.844756115
Atomization enthalpy at 298.15 K (kcal/mol): -1826.513664133
Atomization free energy at 298.15 K (kcal/mol): -1674.829051108