Molecule SMILES: OCCC1OC1CC=O
Rotational constants A, B, C (GHz): 4.30149, 0.61099, 0.57807
Dipole moment mu (Debye): 3.3287
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1889.1361
Zero-point vibrational energy (Hartree): 0.156036
Internal energy at 0 K (Hartree): -460.140964
Internal energy at 298.15 K (Hartree): -460.130739
Enthalpy at 298.15 K (Hartree): -460.129795
Free energy at 298.15 K (Hartree): -460.178224
Heat capacity at 298.15 K (cal/mol K): 34.836
Atomization energy at 0 K (kcal/mol): -1797.1010622851
Atomization energy at 298.15 K (kcal/mol): -1807.5710499501
Atomization enthalpy at 298.15 K (kcal/mol): -1818.2399579681
Atomization free energy at 298.15 K (kcal/mol): -1670.715102104