Molecule SMILES: C(C(CO)OC(=O)N)O
Rotational constants A, B, C (GHz): 2.50444, 1.0636, 0.96321
Dipole moment mu (Debye): 2.5178
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1301.7563
Zero-point vibrational energy (Hartree): 0.146877
Internal energy at 0 K (Hartree): -513.39403
Internal energy at 298.15 K (Hartree): -513.384173
Enthalpy at 298.15 K (Hartree): -513.383229
Free energy at 298.15 K (Hartree): -513.429503
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1670.6222307721
Atomization energy at 298.15 K (kcal/mol): -1680.433333987
Atomization enthalpy at 298.15 K (kcal/mol): -1690.509246
Atomization free energy at 298.15 K (kcal/mol): -1549.236262303