Molecule SMILES: CC12CC3CC(C3)C1O2
Rotational constants A, B, C (GHz): 3.02894, 1.59649, 1.42127
Dipole moment mu (Debye): 1.7429
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 1023.9791
Zero-point vibrational energy (Hartree): 0.184694
Internal energy at 0 K (Hartree): -387.081657
Internal energy at 298.15 K (Hartree): -387.074218
Enthalpy at 298.15 K (Hartree): -387.073274
Free energy at 298.15 K (Hartree): -387.11293
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -2032.8944716341
Atomization energy at 298.15 K (kcal/mol): -2046.8910598791
Atomization enthalpy at 298.15 K (kcal/mol): -2058.745959907
Atomization free energy at 298.15 K (kcal/mol): -1889.8927006421