Molecule SMILES: NC(=O)N1CC2CC12
Rotational constants A, B, C (GHz): 4.27108, 1.74666, 1.40288
Dipole moment mu (Debye): 3.5264
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 886.3552
Zero-point vibrational energy (Hartree): 0.13193
Internal energy at 0 K (Hartree): -379.918411
Internal energy at 298.15 K (Hartree): -379.911175
Enthalpy at 298.15 K (Hartree): -379.910231
Free energy at 298.15 K (Hartree): -379.949988
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1537.438465594
Atomization energy at 298.15 K (kcal/mol): -1547.117791919
Atomization enthalpy at 298.15 K (kcal/mol): -1556.008339431
Atomization free energy at 298.15 K (kcal/mol): -1429.880285449