Molecule SMILES: OC1CC2N(CC2=O)C1
Rotational constants A, B, C (GHz): 3.31474, 1.25013, 1.06826
Dipole moment mu (Debye): 2.6056
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1138.0708
Zero-point vibrational energy (Hartree): 0.148086
Internal energy at 0 K (Hartree): -439.07893
Internal energy at 298.15 K (Hartree): -439.070956
Enthalpy at 298.15 K (Hartree): -439.070012
Free energy at 298.15 K (Hartree): -439.111735
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1746.2458503981
Atomization energy at 298.15 K (kcal/mol): -1757.239808078
Atomization enthalpy at 298.15 K (kcal/mol): -1767.315720091
Atomization free energy at 298.15 K (kcal/mol): -1623.697735261