Molecule SMILES: c1c(oc(n1)C(=N)N)N
Rotational constants A, B, C (GHz): 4.17275, 1.14052, 0.89739
Dipole moment mu (Debye): 4.0837
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1224.8547
Zero-point vibrational energy (Hartree): 0.114648
Internal energy at 0 K (Hartree): -450.167714
Internal energy at 298.15 K (Hartree): -450.159456
Enthalpy at 298.15 K (Hartree): -450.158512
Free energy at 298.15 K (Hartree): -450.2006
Heat capacity at 298.15 K (cal/mol K): 30.985
Atomization energy at 0 K (kcal/mol): -1492.821948185
Atomization energy at 298.15 K (kcal/mol): -1500.970780059
Atomization enthalpy at 298.15 K (kcal/mol): -1509.267704057
Atomization free energy at 298.15 K (kcal/mol): -1389.71280685