Molecule SMILES: COC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.13178, 0.9424, 0.71066
Dipole moment mu (Debye): 3.4777
Isotropic polarizability alpha (Bohr^3): 57.48
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1498.8181
Zero-point vibrational energy (Hartree): 0.071944
Internal energy at 0 K (Hartree): -506.039226
Internal energy at 298.15 K (Hartree): -506.028032
Enthalpy at 298.15 K (Hartree): -506.027088
Free energy at 298.15 K (Hartree): -506.081371
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1288.132277439
Atomization energy at 298.15 K (kcal/mol): -1291.772457148
Atomization enthalpy at 298.15 K (kcal/mol): -1298.290393131
Atomization free energy at 298.15 K (kcal/mol): -1210.685744168