Molecule SMILES: OCC1C2C(CN12)C#N
Rotational constants A, B, C (GHz): 4.60201, 0.93201, 0.91064
Dipole moment mu (Debye): 4.1835
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1289.3155
Zero-point vibrational energy (Hartree): 0.136503
Internal energy at 0 K (Hartree): -417.956836
Internal energy at 298.15 K (Hartree): -417.948433
Enthalpy at 298.15 K (Hartree): -417.947489
Free energy at 298.15 K (Hartree): -417.990329
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1657.7024479711
Atomization energy at 298.15 K (kcal/mol): -1667.5386515461
Atomization enthalpy at 298.15 K (kcal/mol): -1677.021567554
Atomization free energy at 298.15 K (kcal/mol): -1542.2194566651