Molecule SMILES: NC(=O)NC1CC(O)C1
Rotational constants A, B, C (GHz): 5.02983, 0.70406, 0.68723
Dipole moment mu (Debye): 3.1786
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1649.935
Zero-point vibrational energy (Hartree): 0.159377
Internal energy at 0 K (Hartree): -456.37066
Internal energy at 298.15 K (Hartree): -456.361131
Enthalpy at 298.15 K (Hartree): -456.360187
Free energy at 298.15 K (Hartree): -456.406028
Heat capacity at 298.15 K (cal/mol K): 35.265
Atomization energy at 0 K (kcal/mol): -1780.36225971
Atomization energy at 298.15 K (kcal/mol): -1791.26836613
Atomization enthalpy at 298.15 K (kcal/mol): -1801.937274148
Atomization free energy at 298.15 K (kcal/mol): -1652.428862335