Molecule SMILES: CCN=c1n(nno1)C
Rotational constants A, B, C (GHz): 3.36804, 1.08049, 0.83332
Dipole moment mu (Debye): 2.3053
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1368.9018
Zero-point vibrational energy (Hartree): 0.13418
Internal energy at 0 K (Hartree): -451.280885
Internal energy at 298.15 K (Hartree): -451.271451
Enthalpy at 298.15 K (Hartree): -451.270507
Free energy at 298.15 K (Hartree): -451.317232
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1563.49514931
Atomization energy at 298.15 K (kcal/mol): -1572.683136088
Atomization enthalpy at 298.15 K (kcal/mol): -1582.166052096
Atomization free energy at 298.15 K (kcal/mol): -1449.186854852