Molecule SMILES: OCC12CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 2.83885, 1.22186, 1.02522
Dipole moment mu (Debye): 2.2183
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1178.4819
Zero-point vibrational energy (Hartree): 0.13433
Internal energy at 0 K (Hartree): -458.943114
Internal energy at 298.15 K (Hartree): -458.934255
Enthalpy at 298.15 K (Hartree): -458.933311
Free energy at 298.15 K (Hartree): -458.976981
Heat capacity at 298.15 K (cal/mol K): 32.811
Atomization energy at 0 K (kcal/mol): -1673.2910265491
Atomization energy at 298.15 K (kcal/mol): -1682.84108602
Atomization enthalpy at 298.15 K (kcal/mol): -1692.324002028
Atomization free energy at 298.15 K (kcal/mol): -1558.1468901031