Molecule SMILES: CC1OC=NCC1=NO
Rotational constants A, B, C (GHz): 2.60896, 1.40864, 1.08586
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1128.7952
Zero-point vibrational energy (Hartree): 0.136043
Internal energy at 0 K (Hartree): -455.116237
Internal energy at 298.15 K (Hartree): -455.107755
Enthalpy at 298.15 K (Hartree): -455.106811
Free energy at 298.15 K (Hartree): -455.14953
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1621.0521573171
Atomization energy at 298.15 K (kcal/mol): -1630.838160172
Atomization enthalpy at 298.15 K (kcal/mol): -1640.32107618
Atomization free energy at 298.15 K (kcal/mol): -1505.1876405391