Molecule SMILES: OCC1C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.58192, 1.13125, 0.86196
Dipole moment mu (Debye): 4.3692
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1324.0247
Zero-point vibrational energy (Hartree): 0.157924
Internal energy at 0 K (Hartree): -460.148884
Internal energy at 298.15 K (Hartree): -460.139451
Enthalpy at 298.15 K (Hartree): -460.138507
Free energy at 298.15 K (Hartree): -460.183624
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1802.0709335651
Atomization energy at 298.15 K (kcal/mol): -1813.037908358
Atomization enthalpy at 298.15 K (kcal/mol): -1823.706816376
Atomization free energy at 298.15 K (kcal/mol): -1674.1036507041