Molecule SMILES: CC1=Cn2c(ccn2)C1
Rotational constants A, B, C (GHz): 5.01901, 1.25558, 1.01693
Dipole moment mu (Debye): 3.0826
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1150.2709
Zero-point vibrational energy (Hartree): 0.138694
Internal energy at 0 K (Hartree): -380.908312
Internal energy at 298.15 K (Hartree): -380.901069
Enthalpy at 298.15 K (Hartree): -380.900125
Free energy at 298.15 K (Hartree): -380.939838
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1763.929054018
Atomization energy at 298.15 K (kcal/mol): -1774.493795542
Atomization enthalpy at 298.15 K (kcal/mol): -1783.97671155
Atomization free energy at 298.15 K (kcal/mol): -1647.4677761811