Molecule SMILES: CC12OC3CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.62609, 1.90514, 1.45501
Dipole moment mu (Debye): 1.5855
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 933.1037
Zero-point vibrational energy (Hartree): 0.136506
Internal energy at 0 K (Hartree): -421.805117
Internal energy at 298.15 K (Hartree): -421.798044
Enthalpy at 298.15 K (Hartree): -421.7971
Free energy at 298.15 K (Hartree): -421.836368
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1723.3725198391
Atomization energy at 298.15 K (kcal/mol): -1734.043937893
Atomization enthalpy at 298.15 K (kcal/mol): -1743.526853901
Atomization free energy at 298.15 K (kcal/mol): -1606.8428435211