Molecule SMILES: C1NC11C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.15801, 1.69322, 1.51117
Dipole moment mu (Debye): 2.472
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 949.363
Zero-point vibrational energy (Hartree): 0.162488
Internal energy at 0 K (Hartree): -382.003687
Internal energy at 298.15 K (Hartree): -381.996898
Enthalpy at 298.15 K (Hartree): -381.995954
Free energy at 298.15 K (Hartree): -382.034591
Heat capacity at 298.15 K (cal/mol K): 28.297
Atomization energy at 0 K (kcal/mol): -1823.435104979
Atomization energy at 298.15 K (kcal/mol): -1836.0618410771
Atomization enthalpy at 298.15 K (kcal/mol): -1846.730749095
Atomization free energy at 298.15 K (kcal/mol): -1693.212554772