Molecule SMILES: NC(=O)N1CC1CC=O
Rotational constants A, B, C (GHz): 3.10107, 1.05622, 0.84192
Dipole moment mu (Debye): 5.5369
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1327.4
Zero-point vibrational energy (Hartree): 0.134757
Internal energy at 0 K (Hartree): -455.162649
Internal energy at 298.15 K (Hartree): -455.153418
Enthalpy at 298.15 K (Hartree): -455.152474
Free energy at 298.15 K (Hartree): -455.197656
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1650.176105025
Atomization energy at 298.15 K (kcal/mol): -1659.492103639
Atomization enthalpy at 298.15 K (kcal/mol): -1668.975019647
Atomization free energy at 298.15 K (kcal/mol): -1535.387138673