Molecule SMILES: CCCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.86673, 0.90632, 0.82833
Dipole moment mu (Debye): 1.4931
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1498.6698
Zero-point vibrational energy (Hartree): 0.194276
Internal energy at 0 K (Hartree): -367.115792
Internal energy at 298.15 K (Hartree): -367.106979
Enthalpy at 298.15 K (Hartree): -367.106035
Free energy at 298.15 K (Hartree): -367.14987
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -2042.0435528541
Atomization energy at 298.15 K (kcal/mol): -2056.0664964771
Atomization enthalpy at 298.15 K (kcal/mol): -2068.51439251
Atomization free energy at 298.15 K (kcal/mol): -1894.0643804741