Molecule SMILES: CCC1=CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.14454, 1.21044, 0.93457
Dipole moment mu (Debye): 1.9768
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1229.5584
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -437.976162
Internal energy at 298.15 K (Hartree): -437.967766
Enthalpy at 298.15 K (Hartree): -437.966822
Free energy at 298.15 K (Hartree): -438.009712
Heat capacity at 298.15 K (cal/mol K): 30.555
Atomization energy at 0 K (kcal/mol): -1682.1006254001
Atomization energy at 298.15 K (kcal/mol): -1691.052668794
Atomization enthalpy at 298.15 K (kcal/mol): -1699.942588797
Atomization free energy at 298.15 K (kcal/mol): -1573.39096624