Molecule SMILES: CN(CC(=O)OC)C=O
Rotational constants A, B, C (GHz): 4.29786, 0.76663, 0.75266
Dipole moment mu (Debye): 4.9487
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1559.9133
Zero-point vibrational energy (Hartree): 0.145323
Internal energy at 0 K (Hartree): -476.274846
Internal energy at 298.15 K (Hartree): -476.264532
Enthalpy at 298.15 K (Hartree): -476.263588
Free energy at 298.15 K (Hartree): -476.311769
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1732.5090508791
Atomization energy at 298.15 K (kcal/mol): -1742.03400999
Atomization enthalpy at 298.15 K (kcal/mol): -1752.1099220031
Atomization free energy at 298.15 K (kcal/mol): -1612.2889941321