Molecule SMILES: c1c(nc[nH]1)CCC=O
Rotational constants A, B, C (GHz): 6.22138, 0.69221, 0.65529
Dipole moment mu (Debye): 5.4032
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1641.2005
Zero-point vibrational energy (Hartree): 0.136684
Internal energy at 0 K (Hartree): -418.057819
Internal energy at 298.15 K (Hartree): -418.04927
Enthalpy at 298.15 K (Hartree): -418.048326
Free energy at 298.15 K (Hartree): -418.092723
Heat capacity at 298.15 K (cal/mol K): 30.193
Atomization energy at 0 K (kcal/mol): -1721.0701893181
Atomization energy at 298.15 K (kcal/mol): -1730.814776579
Atomization enthalpy at 298.15 K (kcal/mol): -1740.297692587
Atomization free energy at 298.15 K (kcal/mol): -1606.4726132111