Molecule SMILES: C1CCOCC(=O)NC1
Rotational constants A, B, C (GHz): 2.21938, 1.57558, 1.08616
Dipole moment mu (Debye): 4.5987
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1158.4149
Zero-point vibrational energy (Hartree): 0.173491
Internal energy at 0 K (Hartree): -440.309772
Internal energy at 298.15 K (Hartree): -440.301369
Enthalpy at 298.15 K (Hartree): -440.300425
Free energy at 298.15 K (Hartree): -440.342974
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1890.7586630621
Atomization energy at 298.15 K (kcal/mol): -1903.260524869
Atomization enthalpy at 298.15 K (kcal/mol): -1914.522428892
Atomization free energy at 298.15 K (kcal/mol): -1755.0887072261