Molecule SMILES: CC(C)(COC)C(=O)N
Rotational constants A, B, C (GHz): 2.80484, 0.99942, 0.88667
Dipole moment mu (Debye): 2.3948
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1429.9182
Zero-point vibrational energy (Hartree): 0.190583
Internal energy at 0 K (Hartree): -441.51603
Internal energy at 298.15 K (Hartree): -441.504285
Enthalpy at 298.15 K (Hartree): -441.503341
Free energy at 298.15 K (Hartree): -441.554345
Heat capacity at 298.15 K (cal/mol K): 40.861
Atomization energy at 0 K (kcal/mol): -2019.8447944701
Atomization energy at 298.15 K (kcal/mol): -2032.0266266871
Atomization enthalpy at 298.15 K (kcal/mol): -2044.47452272
Atomization free energy at 298.15 K (kcal/mol): -1874.0123303791