Molecule SMILES: CN(CC(=O)CO)C=O
Rotational constants A, B, C (GHz): 4.22027, 0.7332, 0.72685
Dipole moment mu (Debye): 3.7255
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1589.4576
Zero-point vibrational energy (Hartree): 0.144675
Internal energy at 0 K (Hartree): -476.252993
Internal energy at 298.15 K (Hartree): -476.242752
Enthalpy at 298.15 K (Hartree): -476.241807
Free energy at 298.15 K (Hartree): -476.28992
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1718.7960967021
Atomization energy at 298.15 K (kcal/mol): -1728.36686397
Atomization enthalpy at 298.15 K (kcal/mol): -1738.442148474
Atomization free energy at 298.15 K (kcal/mol): -1598.578549991