Molecule SMILES: CC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 4.02027, 2.17778, 1.74421
Dipole moment mu (Debye): 1.1013
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 810.2867
Zero-point vibrational energy (Hartree): 0.154345
Internal energy at 0 K (Hartree): -310.572017
Internal energy at 298.15 K (Hartree): -310.565318
Enthalpy at 298.15 K (Hartree): -310.564374
Free energy at 298.15 K (Hartree): -310.602236
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1753.957308499
Atomization energy at 298.15 K (kcal/mol): -1765.752595172
Atomization enthalpy at 298.15 K (kcal/mol): -1775.829134694
Atomization free energy at 298.15 K (kcal/mol): -1633.0482468701