Molecule SMILES: OCC12C(O)C1N1CC21
Rotational constants A, B, C (GHz): 2.44525, 1.45695, 1.206
Dipole moment mu (Debye): 2.4481
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1094.2429
Zero-point vibrational energy (Hartree): 0.146955
Internal energy at 0 K (Hartree): -438.97252
Internal energy at 298.15 K (Hartree): -438.964116
Enthalpy at 298.15 K (Hartree): -438.963172
Free energy at 298.15 K (Hartree): -439.00548
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1679.472617708
Atomization energy at 298.15 K (kcal/mol): -1690.196746518
Atomization enthalpy at 298.15 K (kcal/mol): -1700.272658531
Atomization free energy at 298.15 K (kcal/mol): -1557.021766466