Molecule SMILES: CCCC(=O)N(C)C
Rotational constants A, B, C (GHz): 4.20779, 1.04914, 0.86218
Dipole moment mu (Debye): 3.2945
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1394.8168
Zero-point vibrational energy (Hartree): 0.186768
Internal energy at 0 K (Hartree): -366.300969
Internal energy at 298.15 K (Hartree): -366.290574
Enthalpy at 298.15 K (Hartree): -366.289629
Free energy at 298.15 K (Hartree): -366.33711
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -1925.4159851321
Atomization energy at 298.15 K (kcal/mol): -1937.556401755
Atomization enthalpy at 298.15 K (kcal/mol): -1949.411301783
Atomization free energy at 298.15 K (kcal/mol): -1787.602458552