Molecule SMILES: COC12COCC1C2O
Rotational constants A, B, C (GHz): 2.63961, 1.4184, 1.24265
Dipole moment mu (Debye): 1.2597
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1098.0737
Zero-point vibrational energy (Hartree): 0.159137
Internal energy at 0 K (Hartree): -460.128845
Internal energy at 298.15 K (Hartree): -460.120268
Enthalpy at 298.15 K (Hartree): -460.119324
Free energy at 298.15 K (Hartree): -460.16197
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1789.4962807141
Atomization energy at 298.15 K (kcal/mol): -1801.0004032111
Atomization enthalpy at 298.15 K (kcal/mol): -1811.6693112291
Atomization free energy at 298.15 K (kcal/mol): -1660.515570818