Molecule SMILES: C(C=O)OC(=O)N
Rotational constants A, B, C (GHz): 8.10414, 1.29811, 1.20018
Dipole moment mu (Debye): 3.9862
Isotropic polarizability alpha (Bohr^3): 48.14
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 923.5523
Zero-point vibrational energy (Hartree): 0.088066
Internal energy at 0 K (Hartree): -397.697425
Internal energy at 298.15 K (Hartree): -397.689752
Enthalpy at 298.15 K (Hartree): -397.688808
Free energy at 298.15 K (Hartree): -397.730742
Heat capacity at 298.15 K (cal/mol K): 25.275
Atomization energy at 0 K (kcal/mol): -1178.553518314
Atomization energy at 298.15 K (kcal/mol): -1184.403157212
Atomization enthalpy at 298.15 K (kcal/mol): -1190.922348213
Atomization free energy at 298.15 K (kcal/mol): -1101.066824467