Molecule SMILES: OC12CC3C1CCC3C2
Rotational constants A, B, C (GHz): 2.81038, 1.70398, 1.5615
Dipole moment mu (Debye): 1.2413
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 974.0096
Zero-point vibrational energy (Hartree): 0.186235
Internal energy at 0 K (Hartree): -387.096752
Internal energy at 298.15 K (Hartree): -387.089692
Enthalpy at 298.15 K (Hartree): -387.088748
Free energy at 298.15 K (Hartree): -387.127606
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -2042.366719989
Atomization energy at 298.15 K (kcal/mol): -2056.601134145
Atomization enthalpy at 298.15 K (kcal/mol): -2068.456034173
Atomization free energy at 298.15 K (kcal/mol): -1899.1020227261