Molecule SMILES: O=C1CC2OC3CC3C12
Rotational constants A, B, C (GHz): 3.0476, 1.65565, 1.33251
Dipole moment mu (Debye): 1.9197
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 966.4063
Zero-point vibrational energy (Hartree): 0.136498
Internal energy at 0 K (Hartree): -421.815665
Internal energy at 298.15 K (Hartree): -421.808607
Enthalpy at 298.15 K (Hartree): -421.807663
Free energy at 298.15 K (Hartree): -421.847438
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1729.9914847711
Atomization energy at 298.15 K (kcal/mol): -1740.6723154601
Atomization enthalpy at 298.15 K (kcal/mol): -1750.155231468
Atomization free energy at 298.15 K (kcal/mol): -1613.7893681511