Molecule SMILES: CCOCC(=O)C1CN1
Rotational constants A, B, C (GHz): 2.66598, 0.98666, 0.80931
Dipole moment mu (Debye): 2.5226
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1477.3676
Zero-point vibrational energy (Hartree): 0.169469
Internal energy at 0 K (Hartree): -440.265888
Internal energy at 298.15 K (Hartree): -440.255983
Enthalpy at 298.15 K (Hartree): -440.255039
Free energy at 298.15 K (Hartree): -440.302136
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1863.2210581061
Atomization energy at 298.15 K (kcal/mol): -1874.780401395
Atomization enthalpy at 298.15 K (kcal/mol): -1886.042305418
Atomization free energy at 298.15 K (kcal/mol): -1729.4624946841