Molecule SMILES: CCC(=O)n1ccnn1
Rotational constants A, B, C (GHz): 4.51567, 1.07609, 0.87831
Dipole moment mu (Debye): 1.2861
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1279.4816
Zero-point vibrational energy (Hartree): 0.124353
Internal energy at 0 K (Hartree): -434.096753
Internal energy at 298.15 K (Hartree): -434.088456
Enthalpy at 298.15 K (Hartree): -434.087512
Free energy at 298.15 K (Hartree): -434.13063
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1596.89745338
Atomization energy at 298.15 K (kcal/mol): -1605.910992656
Atomization enthalpy at 298.15 K (kcal/mol): -1614.800912659
Atomization free energy at 298.15 K (kcal/mol): -1488.032799497