Molecule SMILES: Cn1c(cnn1)C2CC2
Rotational constants A, B, C (GHz): 3.05631, 1.36274, 1.0087
Dipole moment mu (Debye): 4.9936
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1178.4373
Zero-point vibrational energy (Hartree): 0.149132
Internal energy at 0 K (Hartree): -398.119328
Internal energy at 298.15 K (Hartree): -398.111016
Enthalpy at 298.15 K (Hartree): -398.110072
Free energy at 298.15 K (Hartree): -398.153264
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1747.396701904
Atomization energy at 298.15 K (kcal/mol): -1758.178561542
Atomization enthalpy at 298.15 K (kcal/mol): -1768.254473555
Atomization free energy at 298.15 K (kcal/mol): -1625.454132952