Molecule SMILES: CC(O)C1CNC1=O
Rotational constants A, B, C (GHz): 3.0769, 1.77635, 1.46071
Dipole moment mu (Debye): 2.4789
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 919.759
Zero-point vibrational energy (Hartree): 0.142106
Internal energy at 0 K (Hartree): -401.023092
Internal energy at 298.15 K (Hartree): -401.014861
Enthalpy at 298.15 K (Hartree): -401.013917
Free energy at 298.15 K (Hartree): -401.055796
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1615.0550538041
Atomization energy at 298.15 K (kcal/mol): -1624.998561418
Atomization enthalpy at 298.15 K (kcal/mol): -1634.482104935
Atomization free energy at 298.15 K (kcal/mol): -1501.570678663