Molecule SMILES: NC1CN2C=C(O)N=C12
Rotational constants A, B, C (GHz): 4.65448, 1.12489, 0.94661
Dipole moment mu (Debye): 1.8911
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1197.6699
Zero-point vibrational energy (Hartree): 0.126818
Internal energy at 0 K (Hartree): -434.059947
Internal energy at 298.15 K (Hartree): -434.052142
Enthalpy at 298.15 K (Hartree): -434.051198
Free energy at 298.15 K (Hartree): -434.09236
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1573.801357126
Atomization energy at 298.15 K (kcal/mol): -1583.12363083
Atomization enthalpy at 298.15 K (kcal/mol): -1592.013550833
Atomization free energy at 298.15 K (kcal/mol): -1464.018030067