Molecule SMILES: OCC12CC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.29239, 1.52979, 1.13597
Dipole moment mu (Debye): 2.2297
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1097.0069
Zero-point vibrational energy (Hartree): 0.13464
Internal energy at 0 K (Hartree): -458.912995
Internal energy at 298.15 K (Hartree): -458.904251
Enthalpy at 298.15 K (Hartree): -458.903307
Free energy at 298.15 K (Hartree): -458.946806
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1654.3910829781
Atomization energy at 298.15 K (kcal/mol): -1664.0133059841
Atomization enthalpy at 298.15 K (kcal/mol): -1673.496221992
Atomization free energy at 298.15 K (kcal/mol): -1539.211806028