Molecule SMILES: CN(C)C(=O)C(=O)CO
Rotational constants A, B, C (GHz): 3.26016, 1.00819, 0.81018
Dipole moment mu (Debye): 3.9003
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1411.192
Zero-point vibrational energy (Hartree): 0.144465
Internal energy at 0 K (Hartree): -476.253373
Internal energy at 298.15 K (Hartree): -476.242759
Enthalpy at 298.15 K (Hartree): -476.241815
Free energy at 298.15 K (Hartree): -476.290417
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1719.0345501221
Atomization energy at 298.15 K (kcal/mol): -1728.371256533
Atomization enthalpy at 298.15 K (kcal/mol): -1738.447168546
Atomization free energy at 298.15 K (kcal/mol): -1598.890421964