Molecule SMILES: CC12NC1C=CCC2=O
Rotational constants A, B, C (GHz): 2.36803, 1.91818, 1.2428
Dipole moment mu (Debye): 2.692
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1028.7156
Zero-point vibrational energy (Hartree): 0.148284
Internal energy at 0 K (Hartree): -401.961154
Internal energy at 298.15 K (Hartree): -401.953168
Enthalpy at 298.15 K (Hartree): -401.952223
Free energy at 298.15 K (Hartree): -401.99341
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1809.0162031771
Atomization energy at 298.15 K (kcal/mol): -1820.0032582581
Atomization enthalpy at 298.15 K (kcal/mol): -1830.078542762
Atomization free energy at 298.15 K (kcal/mol): -1686.379609271