Molecule SMILES: CN1CC2C1CN2C
Rotational constants A, B, C (GHz): 5.26288, 1.44881, 1.26281
Dipole moment mu (Debye): 1.3854
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1036.4535
Zero-point vibrational energy (Hartree): 0.17692
Internal energy at 0 K (Hartree): -345.121438
Internal energy at 298.15 K (Hartree): -345.113373
Enthalpy at 298.15 K (Hartree): -345.112428
Free energy at 298.15 K (Hartree): -345.153554
Heat capacity at 298.15 K (cal/mol K): 30.481
Atomization energy at 0 K (kcal/mol): -1800.830348272
Atomization energy at 298.15 K (kcal/mol): -1813.5443081211
Atomization enthalpy at 298.15 K (kcal/mol): -1824.806212144
Atomization free energy at 298.15 K (kcal/mol): -1667.124495606