Molecule SMILES: CC12NC1C1(CO1)C=C2
Rotational constants A, B, C (GHz): 3.66239, 1.31649, 1.18457
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1097.2095
Zero-point vibrational energy (Hartree): 0.147643
Internal energy at 0 K (Hartree): -401.906621
Internal energy at 298.15 K (Hartree): -401.898869
Enthalpy at 298.15 K (Hartree): -401.897925
Free energy at 298.15 K (Hartree): -401.93849
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1774.79625488
Atomization energy at 298.15 K (kcal/mol): -1785.9301470671
Atomization enthalpy at 298.15 K (kcal/mol): -1796.00605908
Atomization free energy at 298.15 K (kcal/mol): -1651.916814991