Molecule SMILES: CCCC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 4.1979, 0.76206, 0.65541
Dipole moment mu (Debye): 3.7965
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1709.8164
Zero-point vibrational energy (Hartree): 0.168799
Internal energy at 0 K (Hartree): -440.349412
Internal energy at 298.15 K (Hartree): -440.338934
Enthalpy at 298.15 K (Hartree): -440.33799
Free energy at 298.15 K (Hartree): -440.385835
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1915.633119822
Atomization energy at 298.15 K (kcal/mol): -1926.832900454
Atomization enthalpy at 298.15 K (kcal/mol): -1938.094804477
Atomization free energy at 298.15 K (kcal/mol): -1781.984370475