Molecule SMILES: O=CC12CC3C(CC13)O2
Rotational constants A, B, C (GHz): 3.47095, 1.48506, 1.399
Dipole moment mu (Debye): 2.9357
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 967.8387
Zero-point vibrational energy (Hartree): 0.136473
Internal energy at 0 K (Hartree): -421.789053
Internal energy at 298.15 K (Hartree): -421.782106
Enthalpy at 298.15 K (Hartree): -421.781162
Free energy at 298.15 K (Hartree): -421.820805
Heat capacity at 298.15 K (cal/mol K): 27.507
Atomization energy at 0 K (kcal/mol): -1713.2922152631
Atomization energy at 298.15 K (kcal/mol): -1724.042699451
Atomization enthalpy at 298.15 K (kcal/mol): -1733.525615459
Atomization free energy at 298.15 K (kcal/mol): -1597.076920954