Molecule SMILES: CCC(=O)N(CC)CC
Rotational constants A, B, C (GHz): 1.91636, 1.20192, 0.82433
Dipole moment mu (Debye): 3.4335
Isotropic polarizability alpha (Bohr^3): 87.45
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1533.7188
Zero-point vibrational energy (Hartree): 0.215519
Internal energy at 0 K (Hartree): -405.592893
Internal energy at 298.15 K (Hartree): -405.581508
Enthalpy at 298.15 K (Hartree): -405.580564
Free energy at 298.15 K (Hartree): -405.630109
Heat capacity at 298.15 K (cal/mol K): 40.442
Atomization energy at 0 K (kcal/mol): -2204.410251586
Atomization energy at 298.15 K (kcal/mol): -2218.59572004
Atomization enthalpy at 298.15 K (kcal/mol): -2232.229608083
Atomization free energy at 298.15 K (kcal/mol): -2044.773217004