Molecule SMILES: c1nc(on1)CCC=O
Rotational constants A, B, C (GHz): 6.9918, 0.69722, 0.65259
Dipole moment mu (Debye): 1.4794
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1598.2083
Zero-point vibrational energy (Hartree): 0.111995
Internal energy at 0 K (Hartree): -453.956318
Internal energy at 298.15 K (Hartree): -453.948044
Enthalpy at 298.15 K (Hartree): -453.9471
Free energy at 298.15 K (Hartree): -453.991536
Heat capacity at 298.15 K (cal/mol K): 27.899
Atomization energy at 0 K (kcal/mol): -1521.0441654601
Atomization energy at 298.15 K (kcal/mol): -1529.183584699
Atomization enthalpy at 298.15 K (kcal/mol): -1537.480508697
Atomization free energy at 298.15 K (kcal/mol): -1419.7585652791