Molecule SMILES: CC1=C(NC(=O)C1)CO
Rotational constants A, B, C (GHz): 2.13709, 1.38856, 0.87942
Dipole moment mu (Debye): 3.85
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1298.7152
Zero-point vibrational energy (Hartree): 0.147047
Internal energy at 0 K (Hartree): -439.136462
Internal energy at 298.15 K (Hartree): -439.127264
Enthalpy at 298.15 K (Hartree): -439.12632
Free energy at 298.15 K (Hartree): -439.170585
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1782.347698186
Atomization energy at 298.15 K (kcal/mol): -1792.5735848501
Atomization enthalpy at 298.15 K (kcal/mol): -1802.6494968631
Atomization free energy at 298.15 K (kcal/mol): -1660.6266399111