Molecule SMILES: COC1C(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.30377, 1.4968, 1.01112
Dipole moment mu (Debye): 1.8049
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1189.5135
Zero-point vibrational energy (Hartree): 0.145778
Internal energy at 0 K (Hartree): -439.043235
Internal energy at 298.15 K (Hartree): -439.034281
Enthalpy at 298.15 K (Hartree): -439.033337
Free energy at 298.15 K (Hartree): -439.077332
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1723.8469166431
Atomization energy at 298.15 K (kcal/mol): -1734.225915503
Atomization enthalpy at 298.15 K (kcal/mol): -1744.301827516
Atomization free energy at 298.15 K (kcal/mol): -1602.109543134