Molecule SMILES: OCC1COCCC1=O
Rotational constants A, B, C (GHz): 2.88056, 1.27852, 0.94903
Dipole moment mu (Debye): 2.6706
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1227.7292
Zero-point vibrational energy (Hartree): 0.160416
Internal energy at 0 K (Hartree): -460.183728
Internal energy at 298.15 K (Hartree): -460.175325
Enthalpy at 298.15 K (Hartree): -460.174381
Free energy at 298.15 K (Hartree): -460.216946
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1823.9358571611
Atomization energy at 298.15 K (kcal/mol): -1835.549166224
Atomization enthalpy at 298.15 K (kcal/mol): -1846.218074242
Atomization free energy at 298.15 K (kcal/mol): -1695.0135056021