Molecule SMILES: CC1=C(C)C(OC1)C#C
Rotational constants A, B, C (GHz): 2.52932, 1.34153, 1.00984
Dipole moment mu (Debye): 2.1193
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1238.9881
Zero-point vibrational energy (Hartree): 0.156615
Internal energy at 0 K (Hartree): -385.868978
Internal energy at 298.15 K (Hartree): -385.859261
Enthalpy at 298.15 K (Hartree): -385.858317
Free energy at 298.15 K (Hartree): -385.903663
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1899.7791049371
Atomization energy at 298.15 K (kcal/mol): -1910.5691221921
Atomization enthalpy at 298.15 K (kcal/mol): -1921.23803021
Atomization free energy at 298.15 K (kcal/mol): -1772.2893564251