Molecule SMILES: CCNC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 6.37211, 0.82144, 0.73627
Dipole moment mu (Debye): 4.2132
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1507.9745
Zero-point vibrational energy (Hartree): 0.124
Internal energy at 0 K (Hartree): -471.196294
Internal energy at 298.15 K (Hartree): -471.187665
Enthalpy at 298.15 K (Hartree): -471.186721
Free energy at 298.15 K (Hartree): -471.230402
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1522.6844739861
Atomization energy at 298.15 K (kcal/mol): -1531.489052765
Atomization enthalpy at 298.15 K (kcal/mol): -1540.378972768
Atomization free energy at 298.15 K (kcal/mol): -1413.7087510101