Molecule SMILES: c1c(ncn1C(=O)N)N
Rotational constants A, B, C (GHz): 4.52262, 1.08477, 0.88133
Dipole moment mu (Debye): 1.7162
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1237.9921
Zero-point vibrational energy (Hartree): 0.114944
Internal energy at 0 K (Hartree): -450.196547
Internal energy at 298.15 K (Hartree): -450.188413
Enthalpy at 298.15 K (Hartree): -450.187469
Free energy at 298.15 K (Hartree): -450.229345
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1510.914915182
Atomization energy at 298.15 K (kcal/mol): -1519.141558172
Atomization enthalpy at 298.15 K (kcal/mol): -1527.43848217
Atomization free energy at 298.15 K (kcal/mol): -1407.750553055