Molecule SMILES: c1c(n[nH]n1)CCC=O
Rotational constants A, B, C (GHz): 6.32329, 0.68815, 0.65581
Dipole moment mu (Debye): 2.4396
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1620.9936
Zero-point vibrational energy (Hartree): 0.125288
Internal energy at 0 K (Hartree): -434.08113
Internal energy at 298.15 K (Hartree): -434.072685
Enthalpy at 298.15 K (Hartree): -434.071741
Free energy at 298.15 K (Hartree): -434.116886
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1587.093880273
Atomization energy at 298.15 K (kcal/mol): -1596.014548217
Atomization enthalpy at 298.15 K (kcal/mol): -1604.90446822
Atomization free energy at 298.15 K (kcal/mol): -1479.4083158011