Molecule SMILES: CC12CC3C1(O)CC23O
Rotational constants A, B, C (GHz): 2.32661, 1.68539, 1.51152
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1000.3377
Zero-point vibrational energy (Hartree): 0.157489
Internal energy at 0 K (Hartree): -422.956558
Internal energy at 298.15 K (Hartree): -422.947916
Enthalpy at 298.15 K (Hartree): -422.946972
Free energy at 298.15 K (Hartree): -422.98891
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1818.060490394
Atomization energy at 298.15 K (kcal/mol): -1829.5244523151
Atomization enthalpy at 298.15 K (kcal/mol): -1840.1933603331
Atomization free energy at 298.15 K (kcal/mol): -1688.850739713