Molecule SMILES: C1CC1C12NC1C1NC21
Rotational constants A, B, C (GHz): 3.54268, 1.28198, 1.15957
Dipole moment mu (Debye): 2.9299
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1124.6716
Zero-point vibrational energy (Hartree): 0.159838
Internal energy at 0 K (Hartree): -381.938499
Internal energy at 298.15 K (Hartree): -381.930892
Enthalpy at 298.15 K (Hartree): -381.929948
Free energy at 298.15 K (Hartree): -381.970817
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1782.529048287
Atomization energy at 298.15 K (kcal/mol): -1794.642482023
Atomization enthalpy at 298.15 K (kcal/mol): -1805.311390041
Atomization free energy at 298.15 K (kcal/mol): -1653.193795806