Molecule SMILES: CC1=C(CN)NC(=N)O1
Rotational constants A, B, C (GHz): 2.43007, 1.31339, 0.90539
Dipole moment mu (Debye): 2.5826
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1290.6624
Zero-point vibrational energy (Hartree): 0.148281
Internal energy at 0 K (Hartree): -435.292559
Internal energy at 298.15 K (Hartree): -435.283205
Enthalpy at 298.15 K (Hartree): -435.282261
Free energy at 298.15 K (Hartree): -435.326789
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1719.42486072
Atomization energy at 298.15 K (kcal/mol): -1729.5522284711
Atomization enthalpy at 298.15 K (kcal/mol): -1739.6281404841
Atomization free energy at 298.15 K (kcal/mol): -1597.4107557421