Molecule SMILES: CC12OC3C1CC(=O)C23
Rotational constants A, B, C (GHz): 2.99593, 1.51529, 1.40162
Dipole moment mu (Debye): 2.0119
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 985.2866
Zero-point vibrational energy (Hartree): 0.135585
Internal energy at 0 K (Hartree): -421.795681
Internal energy at 298.15 K (Hartree): -421.788371
Enthalpy at 298.15 K (Hartree): -421.787426
Free energy at 298.15 K (Hartree): -421.827288
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1717.4513449151
Atomization energy at 298.15 K (kcal/mol): -1727.974043336
Atomization enthalpy at 298.15 K (kcal/mol): -1737.456331835
Atomization free energy at 298.15 K (kcal/mol): -1601.145061801