Molecule SMILES: COC(=O)c1conn1
Rotational constants A, B, C (GHz): 4.71922, 1.05395, 0.86625
Dipole moment mu (Debye): 1.953
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1237.8664
Zero-point vibrational energy (Hartree): 0.087913
Internal energy at 0 K (Hartree): -489.885521
Internal energy at 298.15 K (Hartree): -489.877449
Enthalpy at 298.15 K (Hartree): -489.876504
Free energy at 298.15 K (Hartree): -489.919074
Heat capacity at 298.15 K (cal/mol K): 27.506
Atomization energy at 0 K (kcal/mol): -1340.2851779381
Atomization energy at 298.15 K (kcal/mol): -1346.7736209981
Atomization enthalpy at 298.15 K (kcal/mol): -1353.883925477
Atomization free energy at 298.15 K (kcal/mol): -1251.0697133721