Molecule SMILES: CC1=NOC(=N)C(=N)N1
Rotational constants A, B, C (GHz): 3.13238, 1.46448, 1.0042
Dipole moment mu (Debye): 3.2727
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1122.7841
Zero-point vibrational energy (Hartree): 0.11337
Internal energy at 0 K (Hartree): -450.121909
Internal energy at 298.15 K (Hartree): -450.113851
Enthalpy at 298.15 K (Hartree): -450.112907
Free energy at 298.15 K (Hartree): -450.154817
Heat capacity at 298.15 K (cal/mol K): 29.891
Atomization energy at 0 K (kcal/mol): -1464.07889844
Atomization energy at 298.15 K (kcal/mol): -1472.353232114
Atomization enthalpy at 298.15 K (kcal/mol): -1480.650156112
Atomization free energy at 298.15 K (kcal/mol): -1360.983562303