Molecule SMILES: CCCOC(=O)C(C)N
Rotational constants A, B, C (GHz): 4.03781, 0.67932, 0.6221
Dipole moment mu (Debye): 2.0916
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1894.0395
Zero-point vibrational energy (Hartree): 0.192104
Internal energy at 0 K (Hartree): -441.525727
Internal energy at 298.15 K (Hartree): -441.514352
Enthalpy at 298.15 K (Hartree): -441.513408
Free energy at 298.15 K (Hartree): -441.564101
Heat capacity at 298.15 K (cal/mol K): 39.149
Atomization energy at 0 K (kcal/mol): -2025.9297492431
Atomization energy at 298.15 K (kcal/mol): -2038.34375979
Atomization enthalpy at 298.15 K (kcal/mol): -2050.791655823
Atomization free energy at 298.15 K (kcal/mol): -1880.134308183