Molecule SMILES: OCC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.76027, 1.21305, 0.97507
Dipole moment mu (Debye): 3.6272
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1200.701
Zero-point vibrational energy (Hartree): 0.123292
Internal energy at 0 K (Hartree): -437.847541
Internal energy at 298.15 K (Hartree): -437.839063
Enthalpy at 298.15 K (Hartree): -437.838119
Free energy at 298.15 K (Hartree): -437.881066
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1601.3897903111
Atomization energy at 298.15 K (kcal/mol): -1610.290377967
Atomization enthalpy at 298.15 K (kcal/mol): -1619.18029797
Atomization free energy at 298.15 K (kcal/mol): -1492.664443426