Molecule SMILES: NCC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.29007, 0.81442, 0.61001
Dipole moment mu (Debye): 1.7415
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1680.3117
Zero-point vibrational energy (Hartree): 0.0842
Internal energy at 0 K (Hartree): -486.149975
Internal energy at 298.15 K (Hartree): -486.13836
Enthalpy at 298.15 K (Hartree): -486.137416
Free energy at 298.15 K (Hartree): -486.194872
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1345.357333185
Atomization energy at 298.15 K (kcal/mol): -1349.621884349
Atomization enthalpy at 298.15 K (kcal/mol): -1356.732816337
Atomization free energy at 298.15 K (kcal/mol): -1262.900140549