Molecule SMILES: CCOC(C)(C)C(=O)N
Rotational constants A, B, C (GHz): 2.58123, 1.07639, 0.92002
Dipole moment mu (Debye): 3.3284
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1397.7879
Zero-point vibrational energy (Hartree): 0.1907
Internal energy at 0 K (Hartree): -441.52739
Internal energy at 298.15 K (Hartree): -441.51602
Enthalpy at 298.15 K (Hartree): -441.515076
Free energy at 298.15 K (Hartree): -441.56518
Heat capacity at 298.15 K (cal/mol K): 40.787
Atomization energy at 0 K (kcal/mol): -2026.9732967101
Atomization energy at 298.15 K (kcal/mol): -2039.3904448021
Atomization enthalpy at 298.15 K (kcal/mol): -2051.838340835
Atomization free energy at 298.15 K (kcal/mol): -1880.811390394