Molecule SMILES: CC12C3CC(CC13)C2O
Rotational constants A, B, C (GHz): 2.28807, 1.98147, 1.50167
Dipole moment mu (Debye): 1.5427
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 991.5757
Zero-point vibrational energy (Hartree): 0.184995
Internal energy at 0 K (Hartree): -387.108688
Internal energy at 298.15 K (Hartree): -387.100921
Enthalpy at 298.15 K (Hartree): -387.099977
Free energy at 298.15 K (Hartree): -387.140262
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -2049.856667413
Atomization energy at 298.15 K (kcal/mol): -2063.6474327061
Atomization enthalpy at 298.15 K (kcal/mol): -2075.502332734
Atomization free energy at 298.15 K (kcal/mol): -1907.0437766301