Molecule SMILES: CC(C)CCOC(=O)N
Rotational constants A, B, C (GHz): 4.3782, 0.606, 0.55314
Dipole moment mu (Debye): 2.386
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 2032.2265
Zero-point vibrational energy (Hartree): 0.192434
Internal energy at 0 K (Hartree): -441.543773
Internal energy at 298.15 K (Hartree): -441.53272
Enthalpy at 298.15 K (Hartree): -441.531775
Free energy at 298.15 K (Hartree): -441.581363
Heat capacity at 298.15 K (cal/mol K): 39.188
Atomization energy at 0 K (kcal/mol): -2037.2537766571
Atomization energy at 298.15 K (kcal/mol): -2049.869845102
Atomization enthalpy at 298.15 K (kcal/mol): -2062.317113626
Atomization free energy at 298.15 K (kcal/mol): -1890.9663685411