Molecule SMILES: COC1(COC1)CC#N
Rotational constants A, B, C (GHz): 2.23769, 1.38393, 1.03223
Dipole moment mu (Debye): 3.9199
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1192.4961
Zero-point vibrational energy (Hartree): 0.146008
Internal energy at 0 K (Hartree): -439.061271
Internal energy at 298.15 K (Hartree): -439.051947
Enthalpy at 298.15 K (Hartree): -439.051003
Free energy at 298.15 K (Hartree): -439.096118
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1735.164668967
Atomization energy at 298.15 K (kcal/mol): -1745.311489497
Atomization enthalpy at 298.15 K (kcal/mol): -1755.38740151
Atomization free energy at 298.15 K (kcal/mol): -1613.897927208