Molecule SMILES: CN1C2CC1C21CN1
Rotational constants A, B, C (GHz): 3.36792, 2.19612, 1.60485
Dipole moment mu (Debye): 1.4835
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 846.9246
Zero-point vibrational energy (Hartree): 0.154427
Internal energy at 0 K (Hartree): -343.866822
Internal energy at 298.15 K (Hartree): -343.859741
Enthalpy at 298.15 K (Hartree): -343.858797
Free energy at 298.15 K (Hartree): -343.897653
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1641.399136642
Atomization energy at 298.15 K (kcal/mol): -1652.953459859
Atomization enthalpy at 298.15 K (kcal/mol): -1663.029999381
Atomization free energy at 298.15 K (kcal/mol): -1520.257896683