Molecule SMILES: COc1cocc1C#N
Rotational constants A, B, C (GHz): 2.23467, 1.58913, 0.93425
Dipole moment mu (Debye): 4.9883
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1169.8798
Zero-point vibrational energy (Hartree): 0.101532
Internal energy at 0 K (Hartree): -436.711613
Internal energy at 298.15 K (Hartree): -436.703717
Enthalpy at 298.15 K (Hartree): -436.702773
Free energy at 298.15 K (Hartree): -436.744479
Heat capacity at 298.15 K (cal/mol K): 28.432
Atomization energy at 0 K (kcal/mol): -1516.4363668731
Atomization energy at 298.15 K (kcal/mol): -1523.925059279
Atomization enthalpy at 298.15 K (kcal/mol): -1531.628987272
Atomization free energy at 298.15 K (kcal/mol): -1420.668453329