Molecule SMILES: OC12C3CN=C1NC23
Rotational constants A, B, C (GHz): 3.28473, 2.56857, 2.01842
Dipole moment mu (Debye): 3.2194
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1605
Electronic spatial extent r2 (Bohr^2): 704.4072
Zero-point vibrational energy (Hartree): 0.106821
Internal energy at 0 K (Hartree): -378.565421
Internal energy at 298.15 K (Hartree): -378.559149
Enthalpy at 298.15 K (Hartree): -378.558205
Free energy at 298.15 K (Hartree): -378.595319
Heat capacity at 298.15 K (cal/mol K): 25.182
Atomization energy at 0 K (kcal/mol): -1316.276683598
Atomization energy at 298.15 K (kcal/mol): -1324.783823111
Atomization enthalpy at 298.15 K (kcal/mol): -1332.488378613
Atomization free energy at 298.15 K (kcal/mol): -1221.0358776141