Molecule SMILES: O=CC1OC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.74977, 1.37817, 1.29849
Dipole moment mu (Debye): 3.5818
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1010.866
Zero-point vibrational energy (Hartree): 0.135218
Internal energy at 0 K (Hartree): -421.686325
Internal energy at 298.15 K (Hartree): -421.679185
Enthalpy at 298.15 K (Hartree): -421.678241
Free energy at 298.15 K (Hartree): -421.717922
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1648.8294707111
Atomization energy at 298.15 K (kcal/mol): -1659.4588456621
Atomization enthalpy at 298.15 K (kcal/mol): -1668.94176167
Atomization free energy at 298.15 K (kcal/mol): -1532.516912507