Molecule SMILES: CC1C2C3C4CC2C1N34
Rotational constants A, B, C (GHz): 3.69687, 1.72128, 1.55689
Dipole moment mu (Debye): 1.6177
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 935.7776
Zero-point vibrational energy (Hartree): 0.174893
Internal energy at 0 K (Hartree): -365.992752
Internal energy at 298.15 K (Hartree): -365.986235
Enthalpy at 298.15 K (Hartree): -365.98529
Free energy at 298.15 K (Hartree): -366.023214
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1965.1774654081
Atomization energy at 298.15 K (kcal/mol): -1978.8640642071
Atomization enthalpy at 298.15 K (kcal/mol): -1990.125340721
Atomization free energy at 298.15 K (kcal/mol): -1828.3001822561