Molecule SMILES: C1CC12CC=CC2
Rotational constants A, B, C (GHz): 5.46879, 2.32227, 1.92614
Dipole moment mu (Debye): 0.0532
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 716.9603
Zero-point vibrational energy (Hartree): 0.149819
Internal energy at 0 K (Hartree): -272.582516
Internal energy at 298.15 K (Hartree): -272.576189
Enthalpy at 298.15 K (Hartree): -272.575245
Free energy at 298.15 K (Hartree): -272.613041
Heat capacity at 298.15 K (cal/mol K): 24.753
Atomization energy at 0 K (kcal/mol): -1664.393576438
Atomization energy at 298.15 K (kcal/mol): -1675.533116206
Atomization enthalpy at 298.15 K (kcal/mol): -1685.017287232
Atomization free energy at 298.15 K (kcal/mol): -1552.803650968