Molecule SMILES: C(CCOC(=O)N)CO
Rotational constants A, B, C (GHz): 7.05007, 0.46347, 0.4397
Dipole moment mu (Debye): 3.759
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 2382.2952
Zero-point vibrational energy (Hartree): 0.169266
Internal energy at 0 K (Hartree): -477.463921
Internal energy at 298.15 K (Hartree): -477.452974
Enthalpy at 298.15 K (Hartree): -477.45203
Free energy at 298.15 K (Hartree): -477.501925
Heat capacity at 298.15 K (cal/mol K): 37.379
Atomization energy at 0 K (kcal/mol): -1850.8126951401
Atomization energy at 298.15 K (kcal/mol): -1861.717546542
Atomization enthalpy at 298.15 K (kcal/mol): -1872.979450565
Atomization free energy at 298.15 K (kcal/mol): -1717.90001385