Molecule SMILES: NC(=O)C12CC1CCO2
Rotational constants A, B, C (GHz): 3.11455, 1.42322, 1.14151
Dipole moment mu (Debye): 3.2541
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1092.8794
Zero-point vibrational energy (Hartree): 0.148719
Internal energy at 0 K (Hartree): -439.116079
Internal energy at 298.15 K (Hartree): -439.107781
Enthalpy at 298.15 K (Hartree): -439.106837
Free energy at 298.15 K (Hartree): -439.149018
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1769.5571822391
Atomization energy at 298.15 K (kcal/mol): -1780.347827003
Atomization enthalpy at 298.15 K (kcal/mol): -1790.423739016
Atomization free energy at 298.15 K (kcal/mol): -1647.0931533081