Molecule SMILES: CC(=O)C(CO)C1CN1
Rotational constants A, B, C (GHz): 2.0845, 1.33346, 0.8724
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1334.5294
Zero-point vibrational energy (Hartree): 0.169365
Internal energy at 0 K (Hartree): -440.270189
Internal energy at 298.15 K (Hartree): -440.260275
Enthalpy at 298.15 K (Hartree): -440.25933
Free energy at 298.15 K (Hartree): -440.30589
Heat capacity at 298.15 K (cal/mol K): 35.62
Atomization energy at 0 K (kcal/mol): -1865.9199743151
Atomization energy at 298.15 K (kcal/mol): -1877.473670023
Atomization enthalpy at 298.15 K (kcal/mol): -1888.734946537
Atomization free energy at 298.15 K (kcal/mol): -1731.81816347