Molecule SMILES: CN(C)C(=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.57003, 1.13491, 0.9596
Dipole moment mu (Debye): 5.8661
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1290.5709
Zero-point vibrational energy (Hartree): 0.144243
Internal energy at 0 K (Hartree): -476.246118
Internal energy at 298.15 K (Hartree): -476.235712
Enthalpy at 298.15 K (Hartree): -476.234768
Free energy at 298.15 K (Hartree): -476.282351
Heat capacity at 298.15 K (cal/mol K): 35.519
Atomization energy at 0 K (kcal/mol): -1714.4819723271
Atomization energy at 298.15 K (kcal/mol): -1723.94920061
Atomization enthalpy at 298.15 K (kcal/mol): -1734.025112623
Atomization free energy at 298.15 K (kcal/mol): -1593.82893437