Molecule SMILES: CC12CC3CC(O1)C2C3
Rotational constants A, B, C (GHz): 2.80929, 1.84402, 1.62673
Dipole moment mu (Debye): 1.6593
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 951.4364
Zero-point vibrational energy (Hartree): 0.185797
Internal energy at 0 K (Hartree): -387.110555
Internal energy at 298.15 K (Hartree): -387.10361
Enthalpy at 298.15 K (Hartree): -387.102666
Free energy at 298.15 K (Hartree): -387.141282
Heat capacity at 298.15 K (cal/mol K): 29.967
Atomization energy at 0 K (kcal/mol): -2051.028226716
Atomization energy at 298.15 K (kcal/mol): -2065.3348044071
Atomization enthalpy at 298.15 K (kcal/mol): -2077.189704435
Atomization free energy at 298.15 K (kcal/mol): -1907.6838358101