Molecule SMILES: CC(=O)N(C)C(=O)C
Rotational constants A, B, C (GHz): 3.30187, 1.69244, 1.17115
Dipole moment mu (Debye): 5.7983
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1027.4666
Zero-point vibrational energy (Hartree): 0.139329
Internal energy at 0 K (Hartree): -401.050038
Internal energy at 298.15 K (Hartree): -401.040709
Enthalpy at 298.15 K (Hartree): -401.039764
Free energy at 298.15 K (Hartree): -401.084745
Heat capacity at 298.15 K (cal/mol K): 32.315
Atomization energy at 0 K (kcal/mol): -1631.963911318
Atomization energy at 298.15 K (kcal/mol): -1641.21841405
Atomization enthalpy at 298.15 K (kcal/mol): -1650.701330058
Atomization free energy at 298.15 K (kcal/mol): -1519.736436704