Molecule SMILES: c1c(nno1)CCC=O
Rotational constants A, B, C (GHz): 6.35659, 0.68567, 0.65188
Dipole moment mu (Debye): 2.3679
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1608.4903
Zero-point vibrational energy (Hartree): 0.111071
Internal energy at 0 K (Hartree): -453.930404
Internal energy at 298.15 K (Hartree): -453.922054
Enthalpy at 298.15 K (Hartree): -453.921109
Free energy at 298.15 K (Hartree): -453.965391
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1504.7828972341
Atomization energy at 298.15 K (kcal/mol): -1512.874625789
Atomization enthalpy at 298.15 K (kcal/mol): -1521.170922278
Atomization free energy at 298.15 K (kcal/mol): -1403.352342474