Molecule SMILES: OCC1COCC1=O
Rotational constants A, B, C (GHz): 3.63102, 1.69564, 1.22003
Dipole moment mu (Debye): 2.0678
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 952.1571
Zero-point vibrational energy (Hartree): 0.130794
Internal energy at 0 K (Hartree): -420.890068
Internal energy at 298.15 K (Hartree): -420.88258
Enthalpy at 298.15 K (Hartree): -420.881636
Free energy at 298.15 K (Hartree): -420.922134
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1543.852235083
Atomization energy at 298.15 K (kcal/mol): -1553.3734291401
Atomization enthalpy at 298.15 K (kcal/mol): -1562.263976652
Atomization free energy at 298.15 K (kcal/mol): -1436.7050733331