Molecule SMILES: NC(=O)N1C2CCCC12
Rotational constants A, B, C (GHz): 2.62916, 1.55356, 1.42069
Dipole moment mu (Debye): 3.2438
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1018.9853
Zero-point vibrational energy (Hartree): 0.162059
Internal energy at 0 K (Hartree): -419.241029
Internal energy at 298.15 K (Hartree): -419.233019
Enthalpy at 298.15 K (Hartree): -419.232075
Free energy at 298.15 K (Hartree): -419.273532
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1835.693493294
Atomization energy at 298.15 K (kcal/mol): -1847.553413394
Atomization enthalpy at 298.15 K (kcal/mol): -1858.222321412
Atomization free energy at 298.15 K (kcal/mol): -1706.218306306