Molecule SMILES: c1c2n(nn1)CCC2=O
Rotational constants A, B, C (GHz): 3.30644, 1.68076, 1.12998
Dipole moment mu (Debye): 3.5378
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 987.4861
Zero-point vibrational energy (Hartree): 0.104166
Internal energy at 0 K (Hartree): -432.892218
Internal energy at 298.15 K (Hartree): -432.88562
Enthalpy at 298.15 K (Hartree): -432.884676
Free energy at 298.15 K (Hartree): -432.923749
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1468.892519979
Atomization energy at 298.15 K (kcal/mol): -1477.195091558
Atomization enthalpy at 298.15 K (kcal/mol): -1484.899019551
Atomization free energy at 298.15 K (kcal/mol): -1371.926691754