Molecule SMILES: CC(C)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.30257, 1.51544, 1.19178
Dipole moment mu (Debye): 1.126
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1759
Electronic spatial extent r2 (Bohr^2): 1044.5689
Zero-point vibrational energy (Hartree): 0.140188
Internal energy at 0 K (Hartree): -401.060419
Internal energy at 298.15 K (Hartree): -401.051109
Enthalpy at 298.15 K (Hartree): -401.050164
Free energy at 298.15 K (Hartree): -401.094578
Heat capacity at 298.15 K (cal/mol K): 33.016
Atomization energy at 0 K (kcal/mol): -1638.4780822471
Atomization energy at 298.15 K (kcal/mol): -1647.74450765
Atomization enthalpy at 298.15 K (kcal/mol): -1657.227423658
Atomization free energy at 298.15 K (kcal/mol): -1525.906732701