Molecule SMILES: CC1(O)CC11CNC1=O
Rotational constants A, B, C (GHz): 2.59743, 1.50933, 1.17569
Dipole moment mu (Debye): 4.0393
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1091.1912
Zero-point vibrational energy (Hartree): 0.146548
Internal energy at 0 K (Hartree): -439.093677
Internal energy at 298.15 K (Hartree): -439.084848
Enthalpy at 298.15 K (Hartree): -439.083904
Free energy at 298.15 K (Hartree): -439.1268
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1755.4997256211
Atomization energy at 298.15 K (kcal/mol): -1765.9571631061
Atomization enthalpy at 298.15 K (kcal/mol): -1776.033075119
Atomization free energy at 298.15 K (kcal/mol): -1633.1511583461