Molecule SMILES: CC1(NC1CO)C1CO1
Rotational constants A, B, C (GHz): 3.2781, 0.99428, 0.86264
Dipole moment mu (Debye): 3.073
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1383.2313
Zero-point vibrational energy (Hartree): 0.169927
Internal energy at 0 K (Hartree): -440.232057
Internal energy at 298.15 K (Hartree): -440.222503
Enthalpy at 298.15 K (Hartree): -440.221559
Free energy at 298.15 K (Hartree): -440.266885
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1841.991801127
Atomization energy at 298.15 K (kcal/mol): -1853.7714000751
Atomization enthalpy at 298.15 K (kcal/mol): -1865.033304098
Atomization free energy at 298.15 K (kcal/mol): -1707.342174925