Molecule SMILES: CC12C3CC(C1O)C23O
Rotational constants A, B, C (GHz): 2.32239, 1.7412, 1.34368
Dipole moment mu (Debye): 1.6398
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1031.4719
Zero-point vibrational energy (Hartree): 0.158459
Internal energy at 0 K (Hartree): -422.972147
Internal energy at 298.15 K (Hartree): -422.963582
Enthalpy at 298.15 K (Hartree): -422.962638
Free energy at 298.15 K (Hartree): -423.004628
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -1827.8427281951
Atomization energy at 298.15 K (kcal/mol): -1839.3550083091
Atomization enthalpy at 298.15 K (kcal/mol): -1850.0239163271
Atomization free energy at 298.15 K (kcal/mol): -1698.7139261751