Molecule SMILES: OCC1C2OC2CC1=O
Rotational constants A, B, C (GHz): 2.86088, 1.4727, 1.08684
Dipole moment mu (Debye): 3.7553
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1091.3615
Zero-point vibrational energy (Hartree): 0.136118
Internal energy at 0 K (Hartree): -458.970303
Internal energy at 298.15 K (Hartree): -458.96249
Enthalpy at 298.15 K (Hartree): -458.961546
Free energy at 298.15 K (Hartree): -459.002918
Heat capacity at 298.15 K (cal/mol K): 29.821
Atomization energy at 0 K (kcal/mol): -1690.3523687501
Atomization energy at 298.15 K (kcal/mol): -1700.558802635
Atomization enthalpy at 298.15 K (kcal/mol): -1710.041718643
Atomization free energy at 298.15 K (kcal/mol): -1574.4225910361