Molecule SMILES: CC1(COC1)CC#N
Rotational constants A, B, C (GHz): 3.774, 1.41093, 1.28536
Dipole moment mu (Debye): 3.2311
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 992.3635
Zero-point vibrational energy (Hartree): 0.141643
Internal energy at 0 K (Hartree): -363.859326
Internal energy at 298.15 K (Hartree): -363.851131
Enthalpy at 298.15 K (Hartree): -363.850186
Free energy at 298.15 K (Hartree): -363.892285
Heat capacity at 298.15 K (cal/mol K): 29.436
Atomization energy at 0 K (kcal/mol): -1648.966267673
Atomization energy at 298.15 K (kcal/mol): -1658.9329931201
Atomization enthalpy at 298.15 K (kcal/mol): -1668.415909128
Atomization free energy at 298.15 K (kcal/mol): -1535.8979309991