Molecule SMILES: N=CN1C2CNC2C1=N
Rotational constants A, B, C (GHz): 3.01473, 1.46355, 1.10928
Dipole moment mu (Debye): 5.1509
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1095.0111
Zero-point vibrational energy (Hartree): 0.138123
Internal energy at 0 K (Hartree): -414.146982
Internal energy at 298.15 K (Hartree): -414.139138
Enthalpy at 298.15 K (Hartree): -414.138193
Free energy at 298.15 K (Hartree): -414.179642
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1616.145664446
Atomization energy at 298.15 K (kcal/mol): -1626.332018043
Atomization enthalpy at 298.15 K (kcal/mol): -1635.814306542
Atomization free energy at 298.15 K (kcal/mol): -1499.779767977