Molecule SMILES: CCNc1c(nno1)N
Rotational constants A, B, C (GHz): 3.28438, 1.0381, 0.80604
Dipole moment mu (Debye): 4.5359
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1400.1737
Zero-point vibrational energy (Hartree): 0.134913
Internal energy at 0 K (Hartree): -451.30385
Internal energy at 298.15 K (Hartree): -451.294273
Enthalpy at 298.15 K (Hartree): -451.293328
Free energy at 298.15 K (Hartree): -451.339341
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -1577.905893495
Atomization energy at 298.15 K (kcal/mol): -1587.004146486
Atomization enthalpy at 298.15 K (kcal/mol): -1596.486434985
Atomization free energy at 298.15 K (kcal/mol): -1463.060451333