Molecule SMILES: CC1C2NC3C2N1C3=O
Rotational constants A, B, C (GHz): 2.35902, 2.17324, 1.61775
Dipole moment mu (Debye): 4.4807
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 891.3204
Zero-point vibrational energy (Hartree): 0.137381
Internal energy at 0 K (Hartree): -417.952512
Internal energy at 298.15 K (Hartree): -417.945391
Enthalpy at 298.15 K (Hartree): -417.944447
Free energy at 298.15 K (Hartree): -417.983845
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1654.9890990551
Atomization energy at 298.15 K (kcal/mol): -1665.629769168
Atomization enthalpy at 298.15 K (kcal/mol): -1675.112685176
Atomization free energy at 298.15 K (kcal/mol): -1538.150688309