Molecule SMILES: OCC12C(O)C1C1NC21
Rotational constants A, B, C (GHz): 2.52257, 1.44035, 1.22815
Dipole moment mu (Debye): 2.7761
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1082.856
Zero-point vibrational energy (Hartree): 0.147671
Internal energy at 0 K (Hartree): -438.982764
Internal energy at 298.15 K (Hartree): -438.974744
Enthalpy at 298.15 K (Hartree): -438.9738
Free energy at 298.15 K (Hartree): -439.015358
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1685.900819904
Atomization energy at 298.15 K (kcal/mol): -1696.86591217
Atomization enthalpy at 298.15 K (kcal/mol): -1706.941824183
Atomization free energy at 298.15 K (kcal/mol): -1563.220300368