Molecule SMILES: CC1(CN1)C#CCO
Rotational constants A, B, C (GHz): 4.74131, 0.88921, 0.82829
Dipole moment mu (Debye): 2.1424
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1408.8688
Zero-point vibrational energy (Hartree): 0.140784
Internal energy at 0 K (Hartree): -363.798603
Internal energy at 298.15 K (Hartree): -363.789503
Enthalpy at 298.15 K (Hartree): -363.788558
Free energy at 298.15 K (Hartree): -363.833841
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1610.862038666
Atomization energy at 298.15 K (kcal/mol): -1620.2608684681
Atomization enthalpy at 298.15 K (kcal/mol): -1629.743784476
Atomization free energy at 298.15 K (kcal/mol): -1499.223795003