Molecule SMILES: OC1C2CC(O2)C11CN1
Rotational constants A, B, C (GHz): 2.48895, 1.84772, 1.40277
Dipole moment mu (Debye): 2.7081
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 967.4724
Zero-point vibrational energy (Hartree): 0.149188
Internal energy at 0 K (Hartree): -439.021493
Internal energy at 298.15 K (Hartree): -439.014104
Enthalpy at 298.15 K (Hartree): -439.013159
Free energy at 298.15 K (Hartree): -439.053049
Heat capacity at 298.15 K (cal/mol K): 29.767
Atomization energy at 0 K (kcal/mol): -1710.2036159651
Atomization energy at 298.15 K (kcal/mol): -1721.56466641
Atomization enthalpy at 298.15 K (kcal/mol): -1731.639950914
Atomization free energy at 298.15 K (kcal/mol): -1586.8717420871