Molecule SMILES: OCCOC1CC1C=O
Rotational constants A, B, C (GHz): 2.73733, 0.86778, 0.72529
Dipole moment mu (Debye): 3.9321
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1567.5074
Zero-point vibrational energy (Hartree): 0.156762
Internal energy at 0 K (Hartree): -460.139586
Internal energy at 298.15 K (Hartree): -460.12981
Enthalpy at 298.15 K (Hartree): -460.128866
Free energy at 298.15 K (Hartree): -460.17583
Heat capacity at 298.15 K (cal/mol K): 34.433
Atomization energy at 0 K (kcal/mol): -1796.2363548831
Atomization energy at 298.15 K (kcal/mol): -1806.988094089
Atomization enthalpy at 298.15 K (kcal/mol): -1817.657002107
Atomization free energy at 298.15 K (kcal/mol): -1669.2128455581