Molecule SMILES: CN1CC2=CNC(=O)C12
Rotational constants A, B, C (GHz): 2.82153, 1.60578, 1.08257
Dipole moment mu (Debye): 2.9908
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1090.4503
Zero-point vibrational energy (Hartree): 0.136991
Internal energy at 0 K (Hartree): -417.989941
Internal energy at 298.15 K (Hartree): -417.98217
Enthalpy at 298.15 K (Hartree): -417.981226
Free energy at 298.15 K (Hartree): -418.022148
Heat capacity at 298.15 K (cal/mol K): 29.745
Atomization energy at 0 K (kcal/mol): -1678.476133416
Atomization energy at 298.15 K (kcal/mol): -1688.708922679
Atomization enthalpy at 298.15 K (kcal/mol): -1698.191838687
Atomization free energy at 298.15 K (kcal/mol): -1562.186165536