Molecule SMILES: CC12OC(C3CC13)C2=O
Rotational constants A, B, C (GHz): 2.61903, 1.87274, 1.45238
Dipole moment mu (Debye): 2.3889
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 944.7069
Zero-point vibrational energy (Hartree): 0.135863
Internal energy at 0 K (Hartree): -421.800697
Internal energy at 298.15 K (Hartree): -421.793279
Enthalpy at 298.15 K (Hartree): -421.792335
Free energy at 298.15 K (Hartree): -421.832342
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1720.5989300591
Atomization energy at 298.15 K (kcal/mol): -1731.053857508
Atomization enthalpy at 298.15 K (kcal/mol): -1740.536773516
Atomization free energy at 298.15 K (kcal/mol): -1604.316492287