Molecule SMILES: CC1OC2C3COC1C23
Rotational constants A, B, C (GHz): 2.78862, 1.90934, 1.537
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 933.7506
Zero-point vibrational energy (Hartree): 0.161461
Internal energy at 0 K (Hartree): -423.021426
Internal energy at 298.15 K (Hartree): -423.014305
Enthalpy at 298.15 K (Hartree): -423.013361
Free energy at 298.15 K (Hartree): -423.052761
Heat capacity at 298.15 K (cal/mol K): 28.823
Atomization energy at 0 K (kcal/mol): -1858.7657442061
Atomization energy at 298.15 K (kcal/mol): -1871.1841473161
Atomization enthalpy at 298.15 K (kcal/mol): -1881.853055334
Atomization free energy at 298.15 K (kcal/mol): -1728.917816872