Molecule SMILES: OC1(CCC1=O)C1CN1
Rotational constants A, B, C (GHz): 2.74486, 1.32078, 1.19647
Dipole moment mu (Debye): 1.5146
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1113.7818
Zero-point vibrational energy (Hartree): 0.146712
Internal energy at 0 K (Hartree): -439.057692
Internal energy at 298.15 K (Hartree): -439.048938
Enthalpy at 298.15 K (Hartree): -439.047994
Free energy at 298.15 K (Hartree): -439.091386
Heat capacity at 298.15 K (cal/mol K): 32.612
Atomization energy at 0 K (kcal/mol): -1732.918814256
Atomization energy at 298.15 K (kcal/mol): -1743.423314916
Atomization enthalpy at 298.15 K (kcal/mol): -1753.499226929
Atomization free energy at 298.15 K (kcal/mol): -1610.92855462