Molecule SMILES: c1coc(c1C#N)CN
Rotational constants A, B, C (GHz): 2.11852, 1.5896, 0.94997
Dipole moment mu (Debye): 4.6553
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1180.7194
Zero-point vibrational energy (Hartree): 0.11427
Internal energy at 0 K (Hartree): -416.84441
Internal energy at 298.15 K (Hartree): -416.836184
Enthalpy at 298.15 K (Hartree): -416.83524
Free energy at 298.15 K (Hartree): -416.878023
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1587.496741051
Atomization energy at 298.15 K (kcal/mol): -1595.6669082311
Atomization enthalpy at 298.15 K (kcal/mol): -1603.963832229
Atomization free energy at 298.15 K (kcal/mol): -1485.460012597