Molecule SMILES: OC12CC3C(CC13)CC2
Rotational constants A, B, C (GHz): 2.64215, 1.77634, 1.6191
Dipole moment mu (Debye): 1.3724
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 961.1639
Zero-point vibrational energy (Hartree): 0.185413
Internal energy at 0 K (Hartree): -387.07657
Internal energy at 298.15 K (Hartree): -387.069428
Enthalpy at 298.15 K (Hartree): -387.068484
Free energy at 298.15 K (Hartree): -387.107365
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -2029.7023333511
Atomization energy at 298.15 K (kcal/mol): -2043.885291769
Atomization enthalpy at 298.15 K (kcal/mol): -2055.740191797
Atomization free energy at 298.15 K (kcal/mol): -1886.400613057