Molecule SMILES: CC1OC(N)=NC1CO
Rotational constants A, B, C (GHz): 2.12607, 1.47993, 0.95983
Dipole moment mu (Debye): 3.4386
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1240.8898
Zero-point vibrational energy (Hartree): 0.160257
Internal energy at 0 K (Hartree): -456.3709
Internal energy at 298.15 K (Hartree): -456.361779
Enthalpy at 298.15 K (Hartree): -456.360834
Free energy at 298.15 K (Hartree): -456.404992
Heat capacity at 298.15 K (cal/mol K): 34.188
Atomization energy at 0 K (kcal/mol): -1780.51286187
Atomization energy at 298.15 K (kcal/mol): -1791.6749919621
Atomization enthalpy at 298.15 K (kcal/mol): -1802.3432724711
Atomization free energy at 298.15 K (kcal/mol): -1651.7787630111