Molecule SMILES: NC(=O)N1CC2CCC12
Rotational constants A, B, C (GHz): 3.20396, 1.34223, 1.10268
Dipole moment mu (Debye): 3.5527
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1137.2367
Zero-point vibrational energy (Hartree): 0.161142
Internal energy at 0 K (Hartree): -419.217574
Internal energy at 298.15 K (Hartree): -419.209293
Enthalpy at 298.15 K (Hartree): -419.208348
Free energy at 298.15 K (Hartree): -419.250873
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1820.975269699
Atomization energy at 298.15 K (kcal/mol): -1832.66513486
Atomization enthalpy at 298.15 K (kcal/mol): -1843.333415369
Atomization free energy at 298.15 K (kcal/mol): -1691.999579875