Molecule SMILES: CCC12CCC1(CO)O2
Rotational constants A, B, C (GHz): 2.783, 1.13946, 0.9356
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1343.2131
Zero-point vibrational energy (Hartree): 0.180895
Internal energy at 0 K (Hartree): -424.19686
Internal energy at 298.15 K (Hartree): -424.187173
Enthalpy at 298.15 K (Hartree): -424.186229
Free energy at 298.15 K (Hartree): -424.231824
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -1968.5095381981
Atomization energy at 298.15 K (kcal/mol): -1981.0948587021
Atomization enthalpy at 298.15 K (kcal/mol): -1992.9497587301
Atomization free energy at 298.15 K (kcal/mol): -1827.5678792531