Molecule SMILES: N=C1ON=C(O1)N(=O)=O
Rotational constants A, B, C (GHz): 4.69888, 1.19975, 0.95573
Dipole moment mu (Debye): 2.0151
Isotropic polarizability alpha (Bohr^3): 55.39
HOMO energy (Hartree): -0.2943
LUMO energy (Hartree): -0.1317
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 1080.8338
Zero-point vibrational energy (Hartree): 0.052551
Internal energy at 0 K (Hartree): -541.75257
Internal energy at 298.15 K (Hartree): -541.745656
Enthalpy at 298.15 K (Hartree): -541.744712
Free energy at 298.15 K (Hartree): -541.784979
Heat capacity at 298.15 K (cal/mol K): 24.157
Atomization energy at 0 K (kcal/mol): -971.919824686
Atomization energy at 298.15 K (kcal/mol): -976.4680099181
Atomization enthalpy at 298.15 K (kcal/mol): -981.7999538911
Atomization free energy at 298.15 K (kcal/mol): -901.478801891