Molecule SMILES: CC1OCOC1=O
Rotational constants A, B, C (GHz): 3.57354, 3.32165, 1.96525
Dipole moment mu (Debye): 2.7333
Isotropic polarizability alpha (Bohr^3): 49.55
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 646.5752
Zero-point vibrational energy (Hartree): 0.102021
Internal energy at 0 K (Hartree): -381.630276
Internal energy at 298.15 K (Hartree): -381.623783
Enthalpy at 298.15 K (Hartree): -381.622839
Free energy at 298.15 K (Hartree): -381.661018
Heat capacity at 298.15 K (cal/mol K): 22.584
Atomization energy at 0 K (kcal/mol): -1285.021087817
Atomization energy at 298.15 K (kcal/mol): -1292.500367588
Atomization enthalpy at 298.15 K (kcal/mol): -1299.612554594
Atomization free energy at 298.15 K (kcal/mol): -1199.541184328