Molecule SMILES: CC1OC1COC=O
Rotational constants A, B, C (GHz): 5.16714, 1.01797, 0.97606
Dipole moment mu (Debye): 5.3147
Isotropic polarizability alpha (Bohr^3): 62.61
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1206.5027
Zero-point vibrational energy (Hartree): 0.128289
Internal energy at 0 K (Hartree): -420.875574
Internal energy at 298.15 K (Hartree): -420.867037
Enthalpy at 298.15 K (Hartree): -420.866093
Free energy at 298.15 K (Hartree): -420.909711
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1534.757119637
Atomization energy at 298.15 K (kcal/mol): -1543.620056753
Atomization enthalpy at 298.15 K (kcal/mol): -1552.510604265
Atomization free energy at 298.15 K (kcal/mol): -1428.9095290261