Molecule SMILES: CC1=C(OC=N)N=NO1
Rotational constants A, B, C (GHz): 3.41456, 1.14341, 0.86852
Dipole moment mu (Debye): 1.9586
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1252.6625
Zero-point vibrational energy (Hartree): 0.09939
Internal energy at 0 K (Hartree): -469.978215
Internal energy at 298.15 K (Hartree): -469.96984
Enthalpy at 298.15 K (Hartree): -469.968896
Free energy at 298.15 K (Hartree): -470.012449
Heat capacity at 298.15 K (cal/mol K): 28.742
Atomization energy at 0 K (kcal/mol): -1386.180558689
Atomization energy at 298.15 K (kcal/mol): -1393.367419266
Atomization enthalpy at 298.15 K (kcal/mol): -1401.071347259
Atomization free energy at 298.15 K (kcal/mol): -1290.654863619