Molecule SMILES: CC(C)CC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.25942, 0.8595, 0.74838
Dipole moment mu (Debye): 1.2528
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0618
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1574.6571
Zero-point vibrational energy (Hartree): 0.168139
Internal energy at 0 K (Hartree): -440.349503
Internal energy at 298.15 K (Hartree): -440.338883
Enthalpy at 298.15 K (Hartree): -440.337939
Free energy at 298.15 K (Hartree): -440.386065
Heat capacity at 298.15 K (cal/mol K): 37.959
Atomization energy at 0 K (kcal/mol): -1915.6902231411
Atomization energy at 298.15 K (kcal/mol): -1926.8008974951
Atomization enthalpy at 298.15 K (kcal/mol): -1938.0628015181
Atomization free energy at 298.15 K (kcal/mol): -1782.128697545