Molecule SMILES: CC1OCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.1256, 1.83261, 1.24769
Dipole moment mu (Debye): 3.348
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1053.5975
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -439.074916
Internal energy at 298.15 K (Hartree): -439.066501
Enthalpy at 298.15 K (Hartree): -439.065557
Free energy at 298.15 K (Hartree): -439.108134
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1743.727029272
Atomization energy at 298.15 K (kcal/mol): -1754.444255483
Atomization enthalpy at 298.15 K (kcal/mol): -1764.520167496
Atomization free energy at 298.15 K (kcal/mol): -1621.438075352