Molecule SMILES: CC12CC3C1OC23CO
Rotational constants A, B, C (GHz): 2.74741, 1.38664, 1.32444
Dipole moment mu (Debye): 2.1919
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1081.5246
Zero-point vibrational energy (Hartree): 0.157887
Internal energy at 0 K (Hartree): -422.936929
Internal energy at 298.15 K (Hartree): -422.9285
Enthalpy at 298.15 K (Hartree): -422.927556
Free energy at 298.15 K (Hartree): -422.969826
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -1805.7431162331
Atomization energy at 298.15 K (kcal/mol): -1817.340737571
Atomization enthalpy at 298.15 K (kcal/mol): -1828.009645589
Atomization free energy at 298.15 K (kcal/mol): -1676.8753579571