Molecule SMILES: CNC1=C(C)OC(=N)O1
Rotational constants A, B, C (GHz): 2.41031, 1.42449, 0.94568
Dipole moment mu (Debye): 3.7823
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1240.6133
Zero-point vibrational energy (Hartree): 0.135264
Internal energy at 0 K (Hartree): -455.164283
Internal energy at 298.15 K (Hartree): -455.155277
Enthalpy at 298.15 K (Hartree): -455.154333
Free energy at 298.15 K (Hartree): -455.198381
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1651.2014547311
Atomization energy at 298.15 K (kcal/mol): -1660.65864287
Atomization enthalpy at 298.15 K (kcal/mol): -1670.141558878
Atomization free energy at 298.15 K (kcal/mol): -1535.842082698