Molecule SMILES: C1C2C1C13COCC21O3
Rotational constants A, B, C (GHz): 3.29126, 1.68215, 1.67289
Dipole moment mu (Debye): 2.7319
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 887.6905
Zero-point vibrational energy (Hartree): 0.137638
Internal energy at 0 K (Hartree): -421.752243
Internal energy at 298.15 K (Hartree): -421.745709
Enthalpy at 298.15 K (Hartree): -421.744764
Free energy at 298.15 K (Hartree): -421.782866
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1690.1936089731
Atomization energy at 298.15 K (kcal/mol): -1701.203254378
Atomization enthalpy at 298.15 K (kcal/mol): -1710.685542877
Atomization free energy at 298.15 K (kcal/mol): -1573.2698570031