Molecule SMILES: C1CN=C2C1=C(CO2)N
Rotational constants A, B, C (GHz): 3.03686, 1.57631, 1.05912
Dipole moment mu (Debye): 5.5145
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1098.6868
Zero-point vibrational energy (Hartree): 0.139204
Internal energy at 0 K (Hartree): -418.034923
Internal energy at 298.15 K (Hartree): -418.027369
Enthalpy at 298.15 K (Hartree): -418.026425
Free energy at 298.15 K (Hartree): -418.066864
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1706.702743254
Atomization energy at 298.15 K (kcal/mol): -1717.0717019701
Atomization enthalpy at 298.15 K (kcal/mol): -1726.554617978
Atomization free energy at 298.15 K (kcal/mol): -1590.24585798