Molecule SMILES: CCC1=NOC(=N)N1C
Rotational constants A, B, C (GHz): 3.27113, 1.24991, 0.91986
Dipole moment mu (Debye): 3.962
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1265.1812
Zero-point vibrational energy (Hartree): 0.147189
Internal energy at 0 K (Hartree): -435.274074
Internal energy at 298.15 K (Hartree): -435.264767
Enthalpy at 298.15 K (Hartree): -435.263823
Free energy at 298.15 K (Hartree): -435.30893
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1707.825356855
Atomization energy at 298.15 K (kcal/mol): -1717.982217529
Atomization enthalpy at 298.15 K (kcal/mol): -1728.058129542
Atomization free energy at 298.15 K (kcal/mol): -1586.204072511