Molecule SMILES: OCC#CC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.01448, 0.78872, 0.68325
Dipole moment mu (Debye): 0.9205
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1633.7703
Zero-point vibrational energy (Hartree): 0.121735
Internal energy at 0 K (Hartree): -400.640074
Internal energy at 298.15 K (Hartree): -400.63036
Enthalpy at 298.15 K (Hartree): -400.629416
Free energy at 298.15 K (Hartree): -400.676179
Heat capacity at 298.15 K (cal/mol K): 34.384
Atomization energy at 0 K (kcal/mol): -1607.8782333711
Atomization energy at 298.15 K (kcal/mol): -1616.003847412
Atomization enthalpy at 298.15 K (kcal/mol): -1624.893767415
Atomization free energy at 298.15 K (kcal/mol): -1501.027883378