Molecule SMILES: NC1=C2C(O)CN2C=C1
Rotational constants A, B, C (GHz): 2.67165, 1.56198, 1.0345
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1127.6757
Zero-point vibrational energy (Hartree): 0.137543
Internal energy at 0 K (Hartree): -417.99141
Internal energy at 298.15 K (Hartree): -417.983179
Enthalpy at 298.15 K (Hartree): -417.982235
Free energy at 298.15 K (Hartree): -418.024242
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1679.397944137
Atomization energy at 298.15 K (kcal/mol): -1689.34207926
Atomization enthalpy at 298.15 K (kcal/mol): -1698.824995268
Atomization free energy at 298.15 K (kcal/mol): -1563.500169382