Molecule SMILES: Cc1nccn1CC=O
Rotational constants A, B, C (GHz): 3.15892, 1.15481, 0.91894
Dipole moment mu (Debye): 1.969
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1247.6528
Zero-point vibrational energy (Hartree): 0.135308
Internal energy at 0 K (Hartree): -418.054345
Internal energy at 298.15 K (Hartree): -418.045472
Enthalpy at 298.15 K (Hartree): -418.044528
Free energy at 298.15 K (Hartree): -418.089904
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1718.890223052
Atomization energy at 298.15 K (kcal/mol): -1728.4314973971
Atomization enthalpy at 298.15 K (kcal/mol): -1737.914413405
Atomization free energy at 298.15 K (kcal/mol): -1604.70366534