Molecule SMILES: C1NC1C1NC1C1CN1
Rotational constants A, B, C (GHz): 3.59336, 0.9903, 0.90416
Dipole moment mu (Debye): 1.5682
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1358.8481
Zero-point vibrational energy (Hartree): 0.173258
Internal energy at 0 K (Hartree): -399.239874
Internal energy at 298.15 K (Hartree): -399.231379
Enthalpy at 298.15 K (Hartree): -399.230435
Free energy at 298.15 K (Hartree): -399.273817
Heat capacity at 298.15 K (cal/mol K): 31.97
Atomization energy at 0 K (kcal/mol): -1822.697781904
Atomization energy at 298.15 K (kcal/mol): -1835.141912883
Atomization enthalpy at 298.15 K (kcal/mol): -1846.403816906
Atomization free energy at 298.15 K (kcal/mol): -1687.388643743