Molecule SMILES: CC12CC3(CC(=O)C13)C2
Rotational constants A, B, C (GHz): 3.12616, 1.42418, 1.17976
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1098.1328
Zero-point vibrational energy (Hartree): 0.158385
Internal energy at 0 K (Hartree): -385.800441
Internal energy at 298.15 K (Hartree): -385.792637
Enthalpy at 298.15 K (Hartree): -385.791692
Free energy at 298.15 K (Hartree): -385.832386
Heat capacity at 298.15 K (cal/mol K): 31.429
Atomization energy at 0 K (kcal/mol): -1856.771520604
Atomization energy at 298.15 K (kcal/mol): -1868.7619625761
Atomization enthalpy at 298.15 K (kcal/mol): -1879.430243085
Atomization free energy at 298.15 K (kcal/mol): -1727.5623974321