Molecule SMILES: OCC12C3CC1C(=O)N23
Rotational constants A, B, C (GHz): 2.52482, 1.71882, 1.28059
Dipole moment mu (Debye): 4.1049
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 998.0181
Zero-point vibrational energy (Hartree): 0.124618
Internal energy at 0 K (Hartree): -437.837552
Internal energy at 298.15 K (Hartree): -437.829964
Enthalpy at 298.15 K (Hartree): -437.82902
Free energy at 298.15 K (Hartree): -437.87007
Heat capacity at 298.15 K (cal/mol K): 28.739
Atomization energy at 0 K (kcal/mol): -1595.1216029101
Atomization energy at 298.15 K (kcal/mol): -1604.5806735761
Atomization enthalpy at 298.15 K (kcal/mol): -1613.470593579
Atomization free energy at 298.15 K (kcal/mol): -1485.764354462