Molecule SMILES: NC(=O)CC12CCC1N2
Rotational constants A, B, C (GHz): 3.73871, 1.04286, 0.9378
Dipole moment mu (Debye): 3.6823
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1285.0969
Zero-point vibrational energy (Hartree): 0.160385
Internal energy at 0 K (Hartree): -419.205936
Internal energy at 298.15 K (Hartree): -419.197281
Enthalpy at 298.15 K (Hartree): -419.196337
Free energy at 298.15 K (Hartree): -419.240105
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1813.672319957
Atomization energy at 298.15 K (kcal/mol): -1825.127496752
Atomization enthalpy at 298.15 K (kcal/mol): -1835.79640477
Atomization free energy at 298.15 K (kcal/mol): -1685.242562963