Molecule SMILES: OC1C(O)C11CC2CN12
Rotational constants A, B, C (GHz): 3.14146, 1.31541, 1.19123
Dipole moment mu (Debye): 1.0847
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1091.8981
Zero-point vibrational energy (Hartree): 0.146958
Internal energy at 0 K (Hartree): -439.000779
Internal energy at 298.15 K (Hartree): -438.992505
Enthalpy at 298.15 K (Hartree): -438.991561
Free energy at 298.15 K (Hartree): -439.03341
Heat capacity at 298.15 K (cal/mol K): 32.095
Atomization energy at 0 K (kcal/mol): -1697.2053945391
Atomization energy at 298.15 K (kcal/mol): -1708.011099519
Atomization enthalpy at 298.15 K (kcal/mol): -1718.087011532
Atomization free energy at 298.15 K (kcal/mol): -1574.548092836