Molecule SMILES: O=C1OC2CCC3C2C13
Rotational constants A, B, C (GHz): 3.02067, 1.74333, 1.53724
Dipole moment mu (Debye): 4.671
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 912.7143
Zero-point vibrational energy (Hartree): 0.13965
Internal energy at 0 K (Hartree): -421.875575
Internal energy at 298.15 K (Hartree): -421.869202
Enthalpy at 298.15 K (Hartree): -421.868258
Free energy at 298.15 K (Hartree): -421.906308
Heat capacity at 298.15 K (cal/mol K): 26.145
Atomization energy at 0 K (kcal/mol): -1767.5855489611
Atomization energy at 298.15 K (kcal/mol): -1778.696223315
Atomization enthalpy at 298.15 K (kcal/mol): -1788.179139323
Atomization free energy at 298.15 K (kcal/mol): -1650.730822981