Molecule SMILES: CN(CC=O)C(=O)OC
Rotational constants A, B, C (GHz): 3.85249, 0.84319, 0.73573
Dipole moment mu (Debye): 3.4293
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1523.9959
Zero-point vibrational energy (Hartree): 0.144401
Internal energy at 0 K (Hartree): -476.262741
Internal energy at 298.15 K (Hartree): -476.252121
Enthalpy at 298.15 K (Hartree): -476.251177
Free energy at 298.15 K (Hartree): -476.300117
Heat capacity at 298.15 K (cal/mol K): 34.839
Atomization energy at 0 K (kcal/mol): -1724.9130544341
Atomization energy at 298.15 K (kcal/mol): -1734.245995791
Atomization enthalpy at 298.15 K (kcal/mol): -1744.321907804
Atomization free energy at 298.15 K (kcal/mol): -1604.9772592641