Molecule SMILES: O=C1OC2C3CC2C13
Rotational constants A, B, C (GHz): 5.50627, 1.96062, 1.74476
Dipole moment mu (Debye): 4.3497
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 740.9267
Zero-point vibrational energy (Hartree): 0.109732
Internal energy at 0 K (Hartree): -382.531335
Internal energy at 298.15 K (Hartree): -382.525986
Enthalpy at 298.15 K (Hartree): -382.525042
Free energy at 298.15 K (Hartree): -382.560676
Heat capacity at 298.15 K (cal/mol K): 21.741
Atomization energy at 0 K (kcal/mol): -1455.7625216631
Atomization energy at 298.15 K (kcal/mol): -1464.849479492
Atomization enthalpy at 298.15 K (kcal/mol): -1472.554034994
Atomization free energy at 298.15 K (kcal/mol): -1360.532383332