Molecule SMILES: CC12COC11CCC1C2
Rotational constants A, B, C (GHz): 2.41995, 1.73057, 1.52771
Dipole moment mu (Debye): 1.6045
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1016.9319
Zero-point vibrational energy (Hartree): 0.183014
Internal energy at 0 K (Hartree): -387.048515
Internal energy at 298.15 K (Hartree): -387.040488
Enthalpy at 298.15 K (Hartree): -387.039544
Free energy at 298.15 K (Hartree): -387.080667
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -2012.0975683561
Atomization energy at 298.15 K (kcal/mol): -2025.725181309
Atomization enthalpy at 298.15 K (kcal/mol): -2037.580081337
Atomization free energy at 298.15 K (kcal/mol): -1869.647377775