Molecule SMILES: OCC1C2C(CN12)C#C
Rotational constants A, B, C (GHz): 4.64319, 0.92495, 0.90532
Dipole moment mu (Debye): 1.4431
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1322.9737
Zero-point vibrational energy (Hartree): 0.146689
Internal energy at 0 K (Hartree): -401.849928
Internal energy at 298.15 K (Hartree): -401.841121
Enthalpy at 298.15 K (Hartree): -401.840177
Free energy at 298.15 K (Hartree): -401.883651
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1739.220887143
Atomization energy at 298.15 K (kcal/mol): -1749.6927573351
Atomization enthalpy at 298.15 K (kcal/mol): -1759.768669348
Atomization free energy at 298.15 K (kcal/mol): -1617.5048489401