Molecule SMILES: COC1=CC(=N)N=NO1
Rotational constants A, B, C (GHz): 1.87215, 1.02283, 0.69655
Dipole moment mu (Debye): 1.9927
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1534.3188
Zero-point vibrational energy (Hartree): 0.094068
Internal energy at 0 K (Hartree): -470.060025
Internal energy at 298.15 K (Hartree): -470.048345
Enthalpy at 298.15 K (Hartree): -470.047401
Free energy at 298.15 K (Hartree): -470.102123
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -1437.517069979
Atomization energy at 298.15 K (kcal/mol): -1442.630013311
Atomization enthalpy at 298.15 K (kcal/mol): -1450.333941304
Atomization free energy at 298.15 K (kcal/mol): -1346.9261056851