Molecule SMILES: c1coc(n1)CCC#N
Rotational constants A, B, C (GHz): 7.19516, 0.7481, 0.6833
Dipole moment mu (Debye): 4.4974
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1527.1305
Zero-point vibrational energy (Hartree): 0.113855
Internal energy at 0 K (Hartree): -416.85951
Internal energy at 298.15 K (Hartree): -416.851497
Enthalpy at 298.15 K (Hartree): -416.850553
Free energy at 298.15 K (Hartree): -416.893723
Heat capacity at 298.15 K (cal/mol K): 28.004
Atomization energy at 0 K (kcal/mol): -1596.972126951
Atomization energy at 298.15 K (kcal/mol): -1605.275953548
Atomization enthalpy at 298.15 K (kcal/mol): -1613.572877546
Atomization free energy at 298.15 K (kcal/mol): -1495.3119038971