Molecule SMILES: CNC(=O)C(O)C(C)C
Rotational constants A, B, C (GHz): 2.60513, 1.01363, 0.90812
Dipole moment mu (Debye): 3.9897
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1441.1851
Zero-point vibrational energy (Hartree): 0.192003
Internal energy at 0 K (Hartree): -441.528774
Internal energy at 298.15 K (Hartree): -441.517622
Enthalpy at 298.15 K (Hartree): -441.516678
Free energy at 298.15 K (Hartree): -441.565586
Heat capacity at 298.15 K (cal/mol K): 39.631
Atomization energy at 0 K (kcal/mol): -2027.841769166
Atomization energy at 298.15 K (kcal/mol): -2040.39571422
Atomization enthalpy at 298.15 K (kcal/mol): -2052.843610253
Atomization free energy at 298.15 K (kcal/mol): -1881.066159048