Molecule SMILES: NC(=O)CN1CC2CC12
Rotational constants A, B, C (GHz): 4.283, 0.94488, 0.87819
Dipole moment mu (Debye): 3.942
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1347.7632
Zero-point vibrational energy (Hartree): 0.159771
Internal energy at 0 K (Hartree): -419.190724
Internal energy at 298.15 K (Hartree): -419.18209
Enthalpy at 298.15 K (Hartree): -419.181146
Free energy at 298.15 K (Hartree): -419.224706
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1804.126653049
Atomization energy at 298.15 K (kcal/mol): -1815.595007533
Atomization enthalpy at 298.15 K (kcal/mol): -1826.263915551
Atomization free energy at 298.15 K (kcal/mol): -1675.579551872