Molecule SMILES: CC1(CC1O)OCC#N
Rotational constants A, B, C (GHz): 3.28531, 1.00264, 0.90164
Dipole moment mu (Debye): 2.1795
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1315.9512
Zero-point vibrational energy (Hartree): 0.144813
Internal energy at 0 K (Hartree): -439.062991
Internal energy at 298.15 K (Hartree): -439.053275
Enthalpy at 298.15 K (Hartree): -439.052331
Free energy at 298.15 K (Hartree): -439.09826
Heat capacity at 298.15 K (cal/mol K): 35.148
Atomization energy at 0 K (kcal/mol): -1736.2439844471
Atomization energy at 298.15 K (kcal/mol): -1746.144821449
Atomization enthalpy at 298.15 K (kcal/mol): -1756.220733462
Atomization free energy at 298.15 K (kcal/mol): -1615.242051486