Molecule SMILES: OC12C3C1C1OC2CC31
Rotational constants A, B, C (GHz): 2.91978, 1.95881, 1.87339
Dipole moment mu (Debye): 2.4285
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 829.7207
Zero-point vibrational energy (Hartree): 0.138569
Internal energy at 0 K (Hartree): -421.790802
Internal energy at 298.15 K (Hartree): -421.78474
Enthalpy at 298.15 K (Hartree): -421.783796
Free energy at 298.15 K (Hartree): -421.820768
Heat capacity at 298.15 K (cal/mol K): 26.515
Atomization energy at 0 K (kcal/mol): -1714.389728504
Atomization energy at 298.15 K (kcal/mol): -1725.6955581571
Atomization enthalpy at 298.15 K (kcal/mol): -1735.178474165
Atomization free energy at 298.15 K (kcal/mol): -1597.053703121