Molecule SMILES: CC12CC3C(CC1)C23O
Rotational constants A, B, C (GHz): 2.07291, 1.96903, 1.55972
Dipole moment mu (Debye): 1.2865
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1005.5973
Zero-point vibrational energy (Hartree): 0.183488
Internal energy at 0 K (Hartree): -387.076529
Internal energy at 298.15 K (Hartree): -387.068377
Enthalpy at 298.15 K (Hartree): -387.067433
Free energy at 298.15 K (Hartree): -387.108387
Heat capacity at 298.15 K (cal/mol K): 33.365
Atomization energy at 0 K (kcal/mol): -2029.6766054821
Atomization energy at 298.15 K (kcal/mol): -2043.2257798101
Atomization enthalpy at 298.15 K (kcal/mol): -2055.080679838
Atomization free energy at 298.15 K (kcal/mol): -1887.0419272551