Molecule SMILES: OC12CCOC1C2C#N
Rotational constants A, B, C (GHz): 2.28992, 1.66179, 1.31955
Dipole moment mu (Debye): 3.6257
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1004.053
Zero-point vibrational energy (Hartree): 0.124693
Internal energy at 0 K (Hartree): -437.879439
Internal energy at 298.15 K (Hartree): -437.871472
Enthalpy at 298.15 K (Hartree): -437.870528
Free energy at 298.15 K (Hartree): -437.911936
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1621.4060723931
Atomization energy at 298.15 K (kcal/mol): -1630.627317148
Atomization enthalpy at 298.15 K (kcal/mol): -1639.517237151
Atomization free energy at 298.15 K (kcal/mol): -1512.035646256