Molecule SMILES: OC12CC3C(CC13)C2
Rotational constants A, B, C (GHz): 3.52756, 2.26706, 2.07765
Dipole moment mu (Debye): 1.2826
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 755.773
Zero-point vibrational energy (Hartree): 0.156084
Internal energy at 0 K (Hartree): -347.771617
Internal energy at 298.15 K (Hartree): -347.765394
Enthalpy at 298.15 K (Hartree): -347.76445
Free energy at 298.15 K (Hartree): -347.801399
Heat capacity at 298.15 K (cal/mol K): 26.508
Atomization energy at 0 K (kcal/mol): -1742.532252136
Atomization energy at 298.15 K (kcal/mol): -1754.625605584
Atomization enthalpy at 298.15 K (kcal/mol): -1764.702145106
Atomization free energy at 298.15 K (kcal/mol): -1621.092945402