Molecule SMILES: CC1OC2=CNN=C2O1
Rotational constants A, B, C (GHz): 4.72933, 1.34254, 1.09013
Dipole moment mu (Debye): 2.037
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1061.1535
Zero-point vibrational energy (Hartree): 0.1142
Internal energy at 0 K (Hartree): -453.942232
Internal energy at 298.15 K (Hartree): -453.934873
Enthalpy at 298.15 K (Hartree): -453.933928
Free energy at 298.15 K (Hartree): -453.974195
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1512.205073686
Atomization energy at 298.15 K (kcal/mol): -1520.91866366
Atomization enthalpy at 298.15 K (kcal/mol): -1529.214960149
Atomization free energy at 298.15 K (kcal/mol): -1408.8769317101