Molecule SMILES: COCC1CC2OC12
Rotational constants A, B, C (GHz): 5.52869, 1.12786, 1.06709
Dipole moment mu (Debye): 1.0705
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1150.9238
Zero-point vibrational energy (Hartree): 0.152829
Internal energy at 0 K (Hartree): -384.883858
Internal energy at 298.15 K (Hartree): -384.875834
Enthalpy at 298.15 K (Hartree): -384.87489
Free energy at 298.15 K (Hartree): -384.916872
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1676.288637042
Atomization energy at 298.15 K (kcal/mol): -1687.251219272
Atomization enthalpy at 298.15 K (kcal/mol): -1697.327758794
Atomization free energy at 298.15 K (kcal/mol): -1556.6214157241