Molecule SMILES: OC12CC1NCC2=O
Rotational constants A, B, C (GHz): 2.86145, 2.5659, 1.6024
Dipole moment mu (Debye): 1.7747
Isotropic polarizability alpha (Bohr^3): 61.16
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 793.0197
Zero-point vibrational energy (Hartree): 0.119401
Internal energy at 0 K (Hartree): -399.791884
Internal energy at 298.15 K (Hartree): -399.784865
Enthalpy at 298.15 K (Hartree): -399.783921
Free energy at 298.15 K (Hartree): -399.82288
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1470.312572846
Atomization energy at 298.15 K (kcal/mol): -1479.2395158801
Atomization enthalpy at 298.15 K (kcal/mol): -1487.537067387
Atomization free energy at 298.15 K (kcal/mol): -1369.127374105