Molecule SMILES: CC1(O)C=CCC1C#C
Rotational constants A, B, C (GHz): 2.26446, 1.57235, 1.16694
Dipole moment mu (Debye): 1.6101
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1121.9442
Zero-point vibrational energy (Hartree): 0.157151
Internal energy at 0 K (Hartree): -385.868794
Internal energy at 298.15 K (Hartree): -385.85955
Enthalpy at 298.15 K (Hartree): -385.858605
Free energy at 298.15 K (Hartree): -385.902318
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1899.663643281
Atomization energy at 298.15 K (kcal/mol): -1910.750472293
Atomization enthalpy at 298.15 K (kcal/mol): -1921.418752802
Atomization free energy at 298.15 K (kcal/mol): -1771.44535682