Molecule SMILES: C1C2OC3CC=CC12O3
Rotational constants A, B, C (GHz): 2.84709, 2.16343, 1.62465
Dipole moment mu (Debye): 1.6197
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 859.5218
Zero-point vibrational energy (Hartree): 0.137806
Internal energy at 0 K (Hartree): -421.791841
Internal energy at 298.15 K (Hartree): -421.785473
Enthalpy at 298.15 K (Hartree): -421.784528
Free energy at 298.15 K (Hartree): -421.822143
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1715.041710355
Atomization energy at 298.15 K (kcal/mol): -1726.1555222541
Atomization enthalpy at 298.15 K (kcal/mol): -1735.637810753
Atomization free energy at 298.15 K (kcal/mol): -1597.9165279961