Molecule SMILES: CC(=O)CC(=O)N(C)C
Rotational constants A, B, C (GHz): 2.5321, 1.16583, 0.91163
Dipole moment mu (Debye): 1.492
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1348.6082
Zero-point vibrational energy (Hartree): 0.168164
Internal energy at 0 K (Hartree): -440.336973
Internal energy at 298.15 K (Hartree): -440.326225
Enthalpy at 298.15 K (Hartree): -440.325281
Free energy at 298.15 K (Hartree): -440.373603
Heat capacity at 298.15 K (cal/mol K): 37.039
Atomization energy at 0 K (kcal/mol): -1907.827535371
Atomization energy at 298.15 K (kcal/mol): -1918.857888573
Atomization enthalpy at 298.15 K (kcal/mol): -1930.119792596
Atomization free energy at 298.15 K (kcal/mol): -1774.308680387