Molecule SMILES: CN=c1[nH]ccc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.74194, 1.19628, 0.91171
Dipole moment mu (Debye): 5.1788
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1228.9586
Zero-point vibrational energy (Hartree): 0.126282
Internal energy at 0 K (Hartree): -434.134332
Internal energy at 298.15 K (Hartree): -434.12613
Enthalpy at 298.15 K (Hartree): -434.125186
Free energy at 298.15 K (Hartree): -434.167319
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1620.478614091
Atomization energy at 298.15 K (kcal/mol): -1629.551766722
Atomization enthalpy at 298.15 K (kcal/mol): -1638.441686725
Atomization free energy at 298.15 K (kcal/mol): -1511.055477198