Molecule SMILES: CC1(OCC1C#C)C#N
Rotational constants A, B, C (GHz): 2.62948, 1.25916, 1.13411
Dipole moment mu (Debye): 4.0627
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1136.6241
Zero-point vibrational energy (Hartree): 0.121846
Internal energy at 0 K (Hartree): -400.70763
Internal energy at 298.15 K (Hartree): -400.698555
Enthalpy at 298.15 K (Hartree): -400.697611
Free energy at 298.15 K (Hartree): -400.741913
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1650.2702313751
Atomization energy at 298.15 K (kcal/mol): -1658.796823667
Atomization enthalpy at 298.15 K (kcal/mol): -1667.68674367
Atomization free energy at 298.15 K (kcal/mol): -1542.276559984