Molecule SMILES: COC1(CC#N)CC1O
Rotational constants A, B, C (GHz): 2.81531, 1.15847, 0.94946
Dipole moment mu (Debye): 3.1426
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1250.6289
Zero-point vibrational energy (Hartree): 0.145262
Internal energy at 0 K (Hartree): -439.062672
Internal energy at 298.15 K (Hartree): -439.053022
Enthalpy at 298.15 K (Hartree): -439.052078
Free energy at 298.15 K (Hartree): -439.097484
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1736.0438090761
Atomization energy at 298.15 K (kcal/mol): -1745.986061672
Atomization enthalpy at 298.15 K (kcal/mol): -1756.061973685
Atomization free energy at 298.15 K (kcal/mol): -1614.7551045021