Molecule SMILES: CC12CN=C3C(O)C1N23
Rotational constants A, B, C (GHz): 3.36001, 1.58535, 1.34178
Dipole moment mu (Debye): 2.5337
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 980.7133
Zero-point vibrational energy (Hartree): 0.136309
Internal energy at 0 K (Hartree): -417.914135
Internal energy at 298.15 K (Hartree): -417.906836
Enthalpy at 298.15 K (Hartree): -417.905892
Free energy at 298.15 K (Hartree): -417.945465
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1630.907186162
Atomization energy at 298.15 K (kcal/mol): -1641.4361596731
Atomization enthalpy at 298.15 K (kcal/mol): -1650.919075681
Atomization free energy at 298.15 K (kcal/mol): -1514.066892889