Molecule SMILES: CCC12COCC1CO2
Rotational constants A, B, C (GHz): 2.73952, 1.44222, 1.19984
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1137.0154
Zero-point vibrational energy (Hartree): 0.183474
Internal energy at 0 K (Hartree): -424.220603
Internal energy at 298.15 K (Hartree): -424.212163
Enthalpy at 298.15 K (Hartree): -424.211218
Free energy at 298.15 K (Hartree): -424.253609
Heat capacity at 298.15 K (cal/mol K): 32.423
Atomization energy at 0 K (kcal/mol): -1983.4084843851
Atomization energy at 298.15 K (kcal/mol): -1996.776308612
Atomization enthalpy at 298.15 K (kcal/mol): -2008.630581131
Atomization free energy at 298.15 K (kcal/mol): -1841.238162818