Molecule SMILES: CN(CC(O)CO)C=O
Rotational constants A, B, C (GHz): 3.74363, 0.76182, 0.70103
Dipole moment mu (Debye): 5.9976
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1626.0198
Zero-point vibrational energy (Hartree): 0.168775
Internal energy at 0 K (Hartree): -477.434402
Internal energy at 298.15 K (Hartree): -477.423676
Enthalpy at 298.15 K (Hartree): -477.422731
Free energy at 298.15 K (Hartree): -477.471261
Heat capacity at 298.15 K (cal/mol K): 37.281
Atomization energy at 0 K (kcal/mol): -1832.289256969
Atomization energy at 298.15 K (kcal/mol): -1843.33278786
Atomization enthalpy at 298.15 K (kcal/mol): -1854.594064374
Atomization free energy at 298.15 K (kcal/mol): -1698.658077874