Molecule SMILES: NC(=O)N1CCC2CC12
Rotational constants A, B, C (GHz): 3.23805, 1.30926, 1.03483
Dipole moment mu (Debye): 3.7429
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1173.0654
Zero-point vibrational energy (Hartree): 0.161792
Internal energy at 0 K (Hartree): -419.241873
Internal energy at 298.15 K (Hartree): -419.233611
Enthalpy at 298.15 K (Hartree): -419.232667
Free energy at 298.15 K (Hartree): -419.275238
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1836.22311089
Atomization energy at 298.15 K (kcal/mol): -1847.924898722
Atomization enthalpy at 298.15 K (kcal/mol): -1858.59380674
Atomization free energy at 298.15 K (kcal/mol): -1707.28883666