Molecule SMILES: CC12CC1(C)CC(=O)C2
Rotational constants A, B, C (GHz): 2.60135, 1.43641, 1.10872
Dipole moment mu (Debye): 2.9613
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1175.3479
Zero-point vibrational energy (Hartree): 0.18148
Internal energy at 0 K (Hartree): -387.126606
Internal energy at 298.15 K (Hartree): -387.117649
Enthalpy at 298.15 K (Hartree): -387.116705
Free energy at 298.15 K (Hartree): -387.159744
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -2061.100373675
Atomization energy at 298.15 K (kcal/mol): -2074.1444032581
Atomization enthalpy at 298.15 K (kcal/mol): -2085.999303286
Atomization free energy at 298.15 K (kcal/mol): -1919.2689069681