Molecule SMILES: C1CN2C=NCC2=N1
Rotational constants A, B, C (GHz): 4.8437, 2.08485, 1.50189
Dipole moment mu (Debye): 2.8545
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 804.4763
Zero-point vibrational energy (Hartree): 0.122616
Internal energy at 0 K (Hartree): -358.865809
Internal energy at 298.15 K (Hartree): -358.859511
Enthalpy at 298.15 K (Hartree): -358.858567
Free energy at 298.15 K (Hartree): -358.896612
Heat capacity at 298.15 K (cal/mol K): 23.303
Atomization energy at 0 K (kcal/mol): -1492.501918595
Atomization energy at 298.15 K (kcal/mol): -1501.881295618
Atomization enthalpy at 298.15 K (kcal/mol): -1510.178847125
Atomization free energy at 298.15 K (kcal/mol): -1391.091444123