Molecule SMILES: C1NC1C12CC3CC1N23
Rotational constants A, B, C (GHz): 4.35762, 1.21511, 1.15549
Dipole moment mu (Debye): 1.961
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1123.4264
Zero-point vibrational energy (Hartree): 0.161725
Internal energy at 0 K (Hartree): -381.982252
Internal energy at 298.15 K (Hartree): -381.974977
Enthalpy at 298.15 K (Hartree): -381.974033
Free energy at 298.15 K (Hartree): -382.014244
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1809.9844495641
Atomization energy at 298.15 K (kcal/mol): -1822.3062162881
Atomization enthalpy at 298.15 K (kcal/mol): -1832.975124306
Atomization free energy at 298.15 K (kcal/mol): -1680.4446291491