Molecule SMILES: CC12CC3C4C(C14)C3C2
Rotational constants A, B, C (GHz): 2.96496, 1.8185, 1.8067
Dipole moment mu (Debye): 0.079
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0951
HOMO-LUMO gap (Hartree): 0.3463
Electronic spatial extent r2 (Bohr^2): 917.9566
Zero-point vibrational energy (Hartree): 0.185927
Internal energy at 0 K (Hartree): -349.945983
Internal energy at 298.15 K (Hartree): -349.939381
Enthalpy at 298.15 K (Hartree): -349.938437
Free energy at 298.15 K (Hartree): -349.976308
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -2084.4336683311
Atomization energy at 298.15 K (kcal/mol): -2098.9561091181
Atomization enthalpy at 298.15 K (kcal/mol): -2110.811009146
Atomization free energy at 298.15 K (kcal/mol): -1941.0930424791