Molecule SMILES: CC12CC3CC1C3O2
Rotational constants A, B, C (GHz): 3.71599, 2.21986, 2.09122
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 763.1399
Zero-point vibrational energy (Hartree): 0.155573
Internal energy at 0 K (Hartree): -347.772533
Internal energy at 298.15 K (Hartree): -347.76626
Enthalpy at 298.15 K (Hartree): -347.765316
Free energy at 298.15 K (Hartree): -347.802419
Heat capacity at 298.15 K (cal/mol K): 26.314
Atomization energy at 0 K (kcal/mol): -1743.1070503801
Atomization energy at 298.15 K (kcal/mol): -1755.1690283781
Atomization enthalpy at 298.15 K (kcal/mol): -1765.2455679
Atomization free energy at 298.15 K (kcal/mol): -1621.733004582