Molecule SMILES: CC1NC1CC(=O)CO
Rotational constants A, B, C (GHz): 3.49765, 0.8026, 0.75658
Dipole moment mu (Debye): 3.755
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1576.5076
Zero-point vibrational energy (Hartree): 0.169194
Internal energy at 0 K (Hartree): -440.276263
Internal energy at 298.15 K (Hartree): -440.26632
Enthalpy at 298.15 K (Hartree): -440.265376
Free energy at 298.15 K (Hartree): -440.312242
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -1869.731463981
Atomization energy at 298.15 K (kcal/mol): -1881.2669619281
Atomization enthalpy at 298.15 K (kcal/mol): -1892.528865951
Atomization free energy at 298.15 K (kcal/mol): -1735.8041006381