Molecule SMILES: C1NC11C2C3CN=C1N23
Rotational constants A, B, C (GHz): 4.02259, 1.58675, 1.36674
Dipole moment mu (Debye): 1.2933
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 940.3764
Zero-point vibrational energy (Hartree): 0.125688
Internal energy at 0 K (Hartree): -396.786939
Internal energy at 298.15 K (Hartree): -396.780429
Enthalpy at 298.15 K (Hartree): -396.779485
Free energy at 298.15 K (Hartree): -396.817574
Heat capacity at 298.15 K (cal/mol K): 26.573
Atomization energy at 0 K (kcal/mol): -1539.1622328171
Atomization energy at 298.15 K (kcal/mol): -1549.2977581851
Atomization enthalpy at 298.15 K (kcal/mol): -1558.187678188
Atomization free energy at 298.15 K (kcal/mol): -1428.519218428