Molecule SMILES: NC1=NCC(O)C1=NO
Rotational constants A, B, C (GHz): 2.30118, 1.63515, 1.01418
Dipole moment mu (Debye): 3.1357
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1125.7605
Zero-point vibrational energy (Hartree): 0.124664
Internal energy at 0 K (Hartree): -471.174579
Internal energy at 298.15 K (Hartree): -471.165839
Enthalpy at 298.15 K (Hartree): -471.164895
Free energy at 298.15 K (Hartree): -471.208476
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1509.058116051
Atomization energy at 298.15 K (kcal/mol): -1517.793041331
Atomization enthalpy at 298.15 K (kcal/mol): -1526.682961334
Atomization free energy at 298.15 K (kcal/mol): -1399.949988676