Molecule SMILES: CCC(=O)CC(=O)NC
Rotational constants A, B, C (GHz): 2.80317, 0.91831, 0.79965
Dipole moment mu (Debye): 2.3375
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1530.5088
Zero-point vibrational energy (Hartree): 0.168755
Internal energy at 0 K (Hartree): -440.346251
Internal energy at 298.15 K (Hartree): -440.335476
Enthalpy at 298.15 K (Hartree): -440.334532
Free energy at 298.15 K (Hartree): -440.384456
Heat capacity at 298.15 K (cal/mol K): 36.648
Atomization energy at 0 K (kcal/mol): -1913.6495638731
Atomization energy at 298.15 K (kcal/mol): -1924.6629743321
Atomization enthalpy at 298.15 K (kcal/mol): -1935.9248783551
Atomization free energy at 298.15 K (kcal/mol): -1781.119035564