Molecule SMILES: COC1C(O)CC11CN1
Rotational constants A, B, C (GHz): 2.30962, 1.46939, 1.08036
Dipole moment mu (Debye): 2.4658
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1185.3077
Zero-point vibrational energy (Hartree): 0.170065
Internal energy at 0 K (Hartree): -440.22827
Internal energy at 298.15 K (Hartree): -440.219026
Enthalpy at 298.15 K (Hartree): -440.218081
Free energy at 298.15 K (Hartree): -440.262535
Heat capacity at 298.15 K (cal/mol K): 34.452
Atomization energy at 0 K (kcal/mol): -1839.6154245441
Atomization energy at 298.15 K (kcal/mol): -1851.589551282
Atomization enthalpy at 298.15 K (kcal/mol): -1862.850827796
Atomization free energy at 298.15 K (kcal/mol): -1704.612510775