Molecule SMILES: C1C2C3C4C3N1CCN24
Rotational constants A, B, C (GHz): 2.81618, 2.28335, 2.0645
Dipole moment mu (Debye): 0.1652
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 806.947
Zero-point vibrational energy (Hartree): 0.164789
Internal energy at 0 K (Hartree): -382.018129
Internal energy at 298.15 K (Hartree): -382.012407
Enthalpy at 298.15 K (Hartree): -382.011463
Free energy at 298.15 K (Hartree): -382.04773
Heat capacity at 298.15 K (cal/mol K): 25.709
Atomization energy at 0 K (kcal/mol): -1832.497589957
Atomization energy at 298.15 K (kcal/mol): -1845.7938781581
Atomization enthalpy at 298.15 K (kcal/mol): -1856.462786176
Atomization free energy at 298.15 K (kcal/mol): -1701.4573955231