Molecule SMILES: NC1=COC(OC=N)=C1
Rotational constants A, B, C (GHz): 6.79848, 0.8434, 0.76335
Dipole moment mu (Debye): 3.1583
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1423.0333
Zero-point vibrational energy (Hartree): 0.112759
Internal energy at 0 K (Hartree): -453.954261
Internal energy at 298.15 K (Hartree): -453.945866
Enthalpy at 298.15 K (Hartree): -453.944922
Free energy at 298.15 K (Hartree): -453.988004
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1519.753379447
Atomization energy at 298.15 K (kcal/mol): -1527.816870097
Atomization enthalpy at 298.15 K (kcal/mol): -1536.113794095
Atomization free energy at 298.15 K (kcal/mol): -1417.542203491