Molecule SMILES: OC12CCC1C21COC1
Rotational constants A, B, C (GHz): 2.78083, 1.46027, 1.18383
Dipole moment mu (Debye): 1.4001
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1094.7217
Zero-point vibrational energy (Hartree): 0.158962
Internal energy at 0 K (Hartree): -422.962647
Internal energy at 298.15 K (Hartree): -422.954383
Enthalpy at 298.15 K (Hartree): -422.953439
Free energy at 298.15 K (Hartree): -422.995436
Heat capacity at 298.15 K (cal/mol K): 31.638
Atomization energy at 0 K (kcal/mol): -1821.8813926951
Atomization energy at 298.15 K (kcal/mol): -1833.582553018
Atomization enthalpy at 298.15 K (kcal/mol): -1844.251461036
Atomization free energy at 298.15 K (kcal/mol): -1692.945863447