Molecule SMILES: CC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 7.32521, 2.2811, 1.75852
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 49.8
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 667.7146
Zero-point vibrational energy (Hartree): 0.078292
Internal energy at 0 K (Hartree): -376.570141
Internal energy at 298.15 K (Hartree): -376.564178
Enthalpy at 298.15 K (Hartree): -376.563234
Free energy at 298.15 K (Hartree): -376.599917
Heat capacity at 298.15 K (cal/mol K): 21.323
Atomization energy at 0 K (kcal/mol): -1086.753344177
Atomization energy at 298.15 K (kcal/mol): -1092.787470721
Atomization enthalpy at 298.15 K (kcal/mol): -1098.713665717
Atomization free energy at 298.15 K (kcal/mol): -1013.6780386