Molecule SMILES: CCC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.12261, 1.93658, 1.38346
Dipole moment mu (Debye): 3.5213
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 929.3642
Zero-point vibrational energy (Hartree): 0.141586
Internal energy at 0 K (Hartree): -363.8401
Internal energy at 298.15 K (Hartree): -363.832257
Enthalpy at 298.15 K (Hartree): -363.831313
Free energy at 298.15 K (Hartree): -363.872495
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1636.901779639
Atomization energy at 298.15 K (kcal/mol): -1647.0893882541
Atomization enthalpy at 298.15 K (kcal/mol): -1656.572931771
Atomization free energy at 298.15 K (kcal/mol): -1523.479527889