Molecule SMILES: NC(CO)C1=CN=NO1
Rotational constants A, B, C (GHz): 4.09261, 1.0075, 0.83495
Dipole moment mu (Debye): 4.2887
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1303.3356
Zero-point vibrational energy (Hartree): 0.124038
Internal energy at 0 K (Hartree): -471.16594
Internal energy at 298.15 K (Hartree): -471.157213
Enthalpy at 298.15 K (Hartree): -471.156269
Free energy at 298.15 K (Hartree): -471.199939
Heat capacity at 298.15 K (cal/mol K): 31.25
Atomization energy at 0 K (kcal/mol): -1503.6370658
Atomization energy at 298.15 K (kcal/mol): -1512.3801486971
Atomization enthalpy at 298.15 K (kcal/mol): -1521.2700687
Atomization free energy at 298.15 K (kcal/mol): -1394.592944343