Molecule SMILES: C1C2COC3CC12CO3
Rotational constants A, B, C (GHz): 2.46971, 2.1938, 1.56179
Dipole moment mu (Debye): 2.7025
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 908.1304
Zero-point vibrational energy (Hartree): 0.163031
Internal energy at 0 K (Hartree): -423.003765
Internal energy at 298.15 K (Hartree): -422.997222
Enthalpy at 298.15 K (Hartree): -422.996278
Free energy at 298.15 K (Hartree): -423.034222
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1847.6833077571
Atomization energy at 298.15 K (kcal/mol): -1860.4644110691
Atomization enthalpy at 298.15 K (kcal/mol): -1871.133319087
Atomization free energy at 298.15 K (kcal/mol): -1717.284427521