Molecule SMILES: CC1(C(=CCO1)C#C)C
Rotational constants A, B, C (GHz): 2.38614, 1.50286, 1.15956
Dipole moment mu (Debye): 1.0533
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1137.9171
Zero-point vibrational energy (Hartree): 0.156417
Internal energy at 0 K (Hartree): -385.876856
Internal energy at 298.15 K (Hartree): -385.867407
Enthalpy at 298.15 K (Hartree): -385.866462
Free energy at 298.15 K (Hartree): -385.910948
Heat capacity at 298.15 K (cal/mol K): 35.512
Atomization energy at 0 K (kcal/mol): -1904.722620839
Atomization energy at 298.15 K (kcal/mol): -1915.680810506
Atomization enthalpy at 298.15 K (kcal/mol): -1926.349091015
Atomization free energy at 298.15 K (kcal/mol): -1776.86075949