Molecule SMILES: OC12CC3C4OC1C4C23
Rotational constants A, B, C (GHz): 3.02368, 1.95104, 1.79031
Dipole moment mu (Debye): 0.3585
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 836.2864
Zero-point vibrational energy (Hartree): 0.137277
Internal energy at 0 K (Hartree): -421.745766
Internal energy at 298.15 K (Hartree): -421.739477
Enthalpy at 298.15 K (Hartree): -421.738533
Free energy at 298.15 K (Hartree): -421.775935
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1686.1292331801
Atomization energy at 298.15 K (kcal/mol): -1697.2926182901
Atomization enthalpy at 298.15 K (kcal/mol): -1706.775534298
Atomization free energy at 298.15 K (kcal/mol): -1568.9205921241