Molecule SMILES: O=CC12OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.4372, 1.61264, 1.3657
Dipole moment mu (Debye): 2.941
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 930.8568
Zero-point vibrational energy (Hartree): 0.112029
Internal energy at 0 K (Hartree): -420.580518
Internal energy at 298.15 K (Hartree): -420.573666
Enthalpy at 298.15 K (Hartree): -420.572722
Free energy at 298.15 K (Hartree): -420.612013
Heat capacity at 298.15 K (cal/mol K): 26.935
Atomization energy at 0 K (kcal/mol): -1582.777245862
Atomization energy at 298.15 K (kcal/mol): -1591.810237917
Atomization enthalpy at 298.15 K (kcal/mol): -1600.107161915
Atomization free energy at 298.15 K (kcal/mol): -1479.771643512