Molecule SMILES: CC(O)C(O)C1NC1C
Rotational constants A, B, C (GHz): 2.60588, 1.08673, 0.90027
Dipole moment mu (Debye): 2.5633
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1392.9335
Zero-point vibrational energy (Hartree): 0.192284
Internal energy at 0 K (Hartree): -441.457858
Internal energy at 298.15 K (Hartree): -441.447252
Enthalpy at 298.15 K (Hartree): -441.446308
Free energy at 298.15 K (Hartree): -441.493725
Heat capacity at 298.15 K (cal/mol K): 39.073
Atomization energy at 0 K (kcal/mol): -1983.3413409221
Atomization energy at 298.15 K (kcal/mol): -1996.23790589
Atomization enthalpy at 298.15 K (kcal/mol): -2008.685801923
Atomization free energy at 298.15 K (kcal/mol): -1835.972734799