Molecule SMILES: CC1=C(C#C)C(O)CC1
Rotational constants A, B, C (GHz): 1.99152, 1.63809, 0.99304
Dipole moment mu (Debye): 2.2546
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1225.5407
Zero-point vibrational energy (Hartree): 0.157652
Internal energy at 0 K (Hartree): -385.884058
Internal energy at 298.15 K (Hartree): -385.874535
Enthalpy at 298.15 K (Hartree): -385.873591
Free energy at 298.15 K (Hartree): -385.91829
Heat capacity at 298.15 K (cal/mol K): 35.481
Atomization energy at 0 K (kcal/mol): -1909.241940657
Atomization energy at 298.15 K (kcal/mol): -1920.1536946581
Atomization enthalpy at 298.15 K (kcal/mol): -1930.822602676
Atomization free energy at 298.15 K (kcal/mol): -1781.4679305681