Molecule SMILES: CN=CN1CC(N)C1=N
Rotational constants A, B, C (GHz): 4.00918, 0.91064, 0.78056
Dipole moment mu (Debye): 2.896
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1493.1456
Zero-point vibrational energy (Hartree): 0.159732
Internal energy at 0 K (Hartree): -415.377175
Internal energy at 298.15 K (Hartree): -415.367554
Enthalpy at 298.15 K (Hartree): -415.366609
Free energy at 298.15 K (Hartree): -415.412065
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1760.251223769
Atomization energy at 298.15 K (kcal/mol): -1771.099599361
Atomization enthalpy at 298.15 K (kcal/mol): -1781.76787987
Atomization free energy at 298.15 K (kcal/mol): -1631.913710598