Molecule SMILES: C1COCOCC1=O
Rotational constants A, B, C (GHz): 2.95359, 2.14768, 1.43455
Dipole moment mu (Debye): 3.2376
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 866.7544
Zero-point vibrational energy (Hartree): 0.131437
Internal energy at 0 K (Hartree): -420.878535
Internal energy at 298.15 K (Hartree): -420.871171
Enthalpy at 298.15 K (Hartree): -420.870227
Free energy at 298.15 K (Hartree): -420.910925
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1536.6151737861
Atomization energy at 298.15 K (kcal/mol): -1546.214178959
Atomization enthalpy at 298.15 K (kcal/mol): -1555.104726471
Atomization free energy at 298.15 K (kcal/mol): -1429.6713249521