Molecule SMILES: c1c([nH]nn1)CCC=O
Rotational constants A, B, C (GHz): 6.33818, 0.69063, 0.65007
Dipole moment mu (Debye): 2.646
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1621.6876
Zero-point vibrational energy (Hartree): 0.12468
Internal energy at 0 K (Hartree): -434.073659
Internal energy at 298.15 K (Hartree): -434.065203
Enthalpy at 298.15 K (Hartree): -434.064259
Free energy at 298.15 K (Hartree): -434.108907
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1582.4057605341
Atomization energy at 298.15 K (kcal/mol): -1591.319525879
Atomization enthalpy at 298.15 K (kcal/mol): -1600.209445882
Atomization free energy at 298.15 K (kcal/mol): -1474.40142149