Molecule SMILES: CC12NC1C=CNC2=O
Rotational constants A, B, C (GHz): 2.39972, 1.99225, 1.24814
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1001.1748
Zero-point vibrational energy (Hartree): 0.138004
Internal energy at 0 K (Hartree): -418.035521
Internal energy at 298.15 K (Hartree): -418.027823
Enthalpy at 298.15 K (Hartree): -418.026879
Free energy at 298.15 K (Hartree): -418.067383
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1707.0779936361
Atomization energy at 298.15 K (kcal/mol): -1717.3565910561
Atomization enthalpy at 298.15 K (kcal/mol): -1726.839507064
Atomization free energy at 298.15 K (kcal/mol): -1590.571535151