Molecule SMILES: c1nc([nH]n1)CCC=O
Rotational constants A, B, C (GHz): 6.62278, 0.69564, 0.65686
Dipole moment mu (Debye): 2.2467
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1613.117
Zero-point vibrational energy (Hartree): 0.12543
Internal energy at 0 K (Hartree): -434.103184
Internal energy at 298.15 K (Hartree): -434.094806
Enthalpy at 298.15 K (Hartree): -434.093862
Free energy at 298.15 K (Hartree): -434.138354
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1600.932963759
Atomization energy at 298.15 K (kcal/mol): -1609.8956748061
Atomization enthalpy at 298.15 K (kcal/mol): -1618.785594809
Atomization free energy at 298.15 K (kcal/mol): -1492.879679013