Molecule SMILES: OC1CCC11CC(=O)N1
Rotational constants A, B, C (GHz): 3.22638, 1.1992, 1.03397
Dipole moment mu (Debye): 5.0891
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1180.7088
Zero-point vibrational energy (Hartree): 0.147217
Internal energy at 0 K (Hartree): -439.096062
Internal energy at 298.15 K (Hartree): -439.087542
Enthalpy at 298.15 K (Hartree): -439.086598
Free energy at 298.15 K (Hartree): -439.129396
Heat capacity at 298.15 K (cal/mol K): 32.418
Atomization energy at 0 K (kcal/mol): -1756.9963345861
Atomization energy at 298.15 K (kcal/mol): -1767.647672352
Atomization enthalpy at 298.15 K (kcal/mol): -1777.723584365
Atomization free energy at 298.15 K (kcal/mol): -1634.78017171