Molecule SMILES: C1NC11CN2CC12
Rotational constants A, B, C (GHz): 6.222, 2.3168, 2.12314
Dipole moment mu (Debye): 2.2516
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 656.1917
Zero-point vibrational energy (Hartree): 0.126704
Internal energy at 0 K (Hartree): -304.614169
Internal energy at 298.15 K (Hartree): -304.608359
Enthalpy at 298.15 K (Hartree): -304.607415
Free energy at 298.15 K (Hartree): -304.643505
Heat capacity at 298.15 K (cal/mol K): 22.879
Atomization energy at 0 K (kcal/mol): -1387.047776127
Atomization energy at 298.15 K (kcal/mol): -1396.733377542
Atomization enthalpy at 298.15 K (kcal/mol): -1405.031556558
Atomization free energy at 298.15 K (kcal/mol): -1287.46649039