Molecule SMILES: NC1=NCC23CCC12O3
Rotational constants A, B, C (GHz): 2.90963, 1.74531, 1.36157
Dipole moment mu (Debye): 2.1616
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 970.2635
Zero-point vibrational energy (Hartree): 0.137905
Internal energy at 0 K (Hartree): -417.967815
Internal energy at 298.15 K (Hartree): -417.960575
Enthalpy at 298.15 K (Hartree): -417.959631
Free energy at 298.15 K (Hartree): -417.999018
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1664.591869282
Atomization energy at 298.15 K (kcal/mol): -1675.157865824
Atomization enthalpy at 298.15 K (kcal/mol): -1684.640781832
Atomization free energy at 298.15 K (kcal/mol): -1547.671882366