Molecule SMILES: CNC(C=O)C(C)=NO
Rotational constants A, B, C (GHz): 2.1639, 1.08881, 0.88226
Dipole moment mu (Debye): 1.7992
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1389.4604
Zero-point vibrational energy (Hartree): 0.15552
Internal energy at 0 K (Hartree): -456.30191
Internal energy at 298.15 K (Hartree): -456.291208
Enthalpy at 298.15 K (Hartree): -456.290264
Free energy at 298.15 K (Hartree): -456.338623
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -1737.2210159601
Atomization energy at 298.15 K (kcal/mol): -1747.391054323
Atomization enthalpy at 298.15 K (kcal/mol): -1758.059962341
Atomization free energy at 298.15 K (kcal/mol): -1610.13161819