Molecule SMILES: CC(=N)OC1=CN=NO1
Rotational constants A, B, C (GHz): 5.1393, 0.81719, 0.76213
Dipole moment mu (Debye): 2.3622
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1430.1415
Zero-point vibrational energy (Hartree): 0.09767
Internal energy at 0 K (Hartree): -470.013095
Internal energy at 298.15 K (Hartree): -470.003846
Enthalpy at 298.15 K (Hartree): -470.002902
Free energy at 298.15 K (Hartree): -470.048581
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1408.0680726091
Atomization energy at 298.15 K (kcal/mol): -1414.7064903201
Atomization enthalpy at 298.15 K (kcal/mol): -1422.410418313
Atomization free energy at 298.15 K (kcal/mol): -1313.328018807