Molecule SMILES: COC(=O)NC(C)CO
Rotational constants A, B, C (GHz): 3.35911, 0.82437, 0.73762
Dipole moment mu (Debye): 2.7969
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1601.3756
Zero-point vibrational energy (Hartree): 0.168855
Internal energy at 0 K (Hartree): -477.463091
Internal energy at 298.15 K (Hartree): -477.452125
Enthalpy at 298.15 K (Hartree): -477.451181
Free energy at 298.15 K (Hartree): -477.50043
Heat capacity at 298.15 K (cal/mol K): 37.575
Atomization energy at 0 K (kcal/mol): -1850.2918626701
Atomization energy at 298.15 K (kcal/mol): -1861.184791401
Atomization enthalpy at 298.15 K (kcal/mol): -1872.446695424
Atomization free energy at 298.15 K (kcal/mol): -1716.961887895