Molecule SMILES: CC12C3OC1C(C=O)C23
Rotational constants A, B, C (GHz): 2.68787, 1.69072, 1.32059
Dipole moment mu (Debye): 1.7934
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 992.932
Zero-point vibrational energy (Hartree): 0.134597
Internal energy at 0 K (Hartree): -421.765881
Internal energy at 298.15 K (Hartree): -421.758003
Enthalpy at 298.15 K (Hartree): -421.757059
Free energy at 298.15 K (Hartree): -421.798454
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1698.751576715
Atomization energy at 298.15 K (kcal/mol): -1708.917850024
Atomization enthalpy at 298.15 K (kcal/mol): -1718.400766032
Atomization free energy at 298.15 K (kcal/mol): -1583.051467295