Molecule SMILES: CN(C)c1c(nno1)N
Rotational constants A, B, C (GHz): 2.60804, 1.5399, 0.9885
Dipole moment mu (Debye): 4.2853
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1165.301
Zero-point vibrational energy (Hartree): 0.135001
Internal energy at 0 K (Hartree): -451.292317
Internal energy at 298.15 K (Hartree): -451.282921
Enthalpy at 298.15 K (Hartree): -451.281976
Free energy at 298.15 K (Hartree): -451.326648
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1570.668832198
Atomization energy at 298.15 K (kcal/mol): -1579.880664318
Atomization enthalpy at 298.15 K (kcal/mol): -1589.362952817
Atomization free energy at 298.15 K (kcal/mol): -1455.095479596