Molecule SMILES: CC1CC23CC(C2O)C13
Rotational constants A, B, C (GHz): 2.73904, 1.44086, 1.27589
Dipole moment mu (Debye): 1.5351
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1109.7122
Zero-point vibrational energy (Hartree): 0.182719
Internal energy at 0 K (Hartree): -386.966372
Internal energy at 298.15 K (Hartree): -386.958146
Enthalpy at 298.15 K (Hartree): -386.957202
Free energy at 298.15 K (Hartree): -386.99855
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -1960.552096569
Atomization energy at 298.15 K (kcal/mol): -1974.0548352311
Atomization enthalpy at 298.15 K (kcal/mol): -1985.909735259
Atomization free energy at 298.15 K (kcal/mol): -1818.1182212221