Molecule SMILES: CC1CN2N=NC=C12
Rotational constants A, B, C (GHz): 5.01312, 1.79314, 1.42876
Dipole moment mu (Debye): 5.3682
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 859.8868
Zero-point vibrational energy (Hartree): 0.121095
Internal energy at 0 K (Hartree): -358.807952
Internal energy at 298.15 K (Hartree): -358.801375
Enthalpy at 298.15 K (Hartree): -358.800431
Free energy at 298.15 K (Hartree): -358.838798
Heat capacity at 298.15 K (cal/mol K): 24.441
Atomization energy at 0 K (kcal/mol): -1456.196130382
Atomization energy at 298.15 K (kcal/mol): -1465.400432394
Atomization enthalpy at 298.15 K (kcal/mol): -1473.697983901
Atomization free energy at 298.15 K (kcal/mol): -1354.812638797