Molecule SMILES: CN(CCO)C(=O)CO
Rotational constants A, B, C (GHz): 2.41918, 1.11274, 0.81376
Dipole moment mu (Debye): 5.0631
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1421.0343
Zero-point vibrational energy (Hartree): 0.16946
Internal energy at 0 K (Hartree): -477.440109
Internal energy at 298.15 K (Hartree): -477.429718
Enthalpy at 298.15 K (Hartree): -477.428773
Free energy at 298.15 K (Hartree): -477.476589
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -1835.8704508321
Atomization energy at 298.15 K (kcal/mol): -1847.124197238
Atomization enthalpy at 298.15 K (kcal/mol): -1858.385473752
Atomization free energy at 298.15 K (kcal/mol): -1702.001445826