Molecule SMILES: CC12NC1CNCC2=O
Rotational constants A, B, C (GHz): 2.27817, 1.85284, 1.22112
Dipole moment mu (Debye): 3.2137
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1058.1928
Zero-point vibrational energy (Hartree): 0.16134
Internal energy at 0 K (Hartree): -419.203052
Internal energy at 298.15 K (Hartree): -419.194854
Enthalpy at 298.15 K (Hartree): -419.19391
Free energy at 298.15 K (Hartree): -419.235584
Heat capacity at 298.15 K (cal/mol K): 31.852
Atomization energy at 0 K (kcal/mol): -1811.862584001
Atomization energy at 298.15 K (kcal/mol): -1823.6045324091
Atomization enthalpy at 298.15 K (kcal/mol): -1834.273440427
Atomization free energy at 298.15 K (kcal/mol): -1682.405594774