Molecule SMILES: O=CN1CC11CCC1=O
Rotational constants A, B, C (GHz): 3.12158, 1.27171, 1.0449
Dipole moment mu (Debye): 4.6819
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1143.8078
Zero-point vibrational energy (Hartree): 0.12269
Internal energy at 0 K (Hartree): -437.883036
Internal energy at 298.15 K (Hartree): -437.874704
Enthalpy at 298.15 K (Hartree): -437.87376
Free energy at 298.15 K (Hartree): -437.916612
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1623.663222266
Atomization energy at 298.15 K (kcal/mol): -1632.6554262361
Atomization enthalpy at 298.15 K (kcal/mol): -1641.545346239
Atomization free energy at 298.15 K (kcal/mol): -1514.96987834