Molecule SMILES: c1[nH]nc(n1)CCC=O
Rotational constants A, B, C (GHz): 6.40801, 0.70289, 0.66628
Dipole moment mu (Debye): 4.9167
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1601.0217
Zero-point vibrational energy (Hartree): 0.125324
Internal energy at 0 K (Hartree): -434.103898
Internal energy at 298.15 K (Hartree): -434.095553
Enthalpy at 298.15 K (Hartree): -434.094609
Free energy at 298.15 K (Hartree): -434.138731
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1601.3810051851
Atomization energy at 298.15 K (kcal/mol): -1610.364424029
Atomization enthalpy at 298.15 K (kcal/mol): -1619.254344032
Atomization free energy at 298.15 K (kcal/mol): -1493.1162499061