Molecule SMILES: NC(=O)C12CC1N1CC21
Rotational constants A, B, C (GHz): 3.51995, 1.36814, 1.12661
Dipole moment mu (Debye): 3.467
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1077.8404
Zero-point vibrational energy (Hartree): 0.136366
Internal energy at 0 K (Hartree): -417.95109
Internal energy at 298.15 K (Hartree): -417.943225
Enthalpy at 298.15 K (Hartree): -417.94228
Free energy at 298.15 K (Hartree): -417.983505
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1654.0967812571
Atomization energy at 298.15 K (kcal/mol): -1664.270584674
Atomization enthalpy at 298.15 K (kcal/mol): -1673.752873173
Atomization free energy at 298.15 K (kcal/mol): -1537.937335249